Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-1259.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1283. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 24-Oct-2013 ****************************************** %chk=diels_alder_TS_qst2_1.chk ------------------------------------------------ # opt=qst2 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- cis-butadiene 6-31G(d) QST2 attempt ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.19329 1.55207 C 0. 1.54719 -0.50316 C 0. 0.73577 0.56303 H 0. 1.17164 -1.52359 H 0. 2.62697 -0.38769 C 0. -0.73577 0.56303 H 0. -1.19329 1.55207 C 0. -1.54719 -0.50316 H 0. -2.62697 -0.38769 H 0. -1.17164 -1.52359 C -1.82676 0.76813 -1.60268 H -2.04464 1.39448 -0.76297 H -1.63137 1.20704 -2.55876 C -1.89381 -0.83613 -1.5331 H -2.0892 -1.27504 -0.57702 H -1.67592 -1.46248 -2.37281 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.12164 2.60259 0.31181 C -0.11565 0.87342 -1.16949 C -0.00675 1.54626 0.19972 H 0.51799 1.37375 -1.87168 H -1.13369 0.93795 -1.49251 C -0.12475 0.7294 1.23205 H -0.53082 1.0631 2.16406 C 0.33256 -0.71671 1.03113 H 0.30006 -1.20973 1.98023 H 1.33119 -0.73858 0.64751 C 0.2752 -0.63036 -1.08702 H 0.09449 -1.06317 -2.04875 H 1.31214 -0.71477 -0.83696 C -0.55192 -1.42482 -0.00243 H -0.46176 -2.23252 -0.69841 H -0.40341 -2.28171 0.62094 Iteration 1 RMS(Cart)= 0.08877051 RMS(Int)= 0.90479482 Iteration 2 RMS(Cart)= 0.08121254 RMS(Int)= 0.88823866 Iteration 3 RMS(Cart)= 0.07606297 RMS(Int)= 0.88158836 Iteration 4 RMS(Cart)= 0.07360816 RMS(Int)= 0.87533169 Iteration 5 RMS(Cart)= 0.06040717 RMS(Int)= 0.87817976 Iteration 6 RMS(Cart)= 0.03856874 RMS(Int)= 0.88446910 Iteration 7 RMS(Cart)= 0.01936749 RMS(Int)= 0.88971869 Iteration 8 RMS(Cart)= 0.01164254 RMS(Int)= 0.89353941 Iteration 9 RMS(Cart)= 0.00874305 RMS(Int)= 0.89661777 Iteration 10 RMS(Cart)= 0.00717530 RMS(Int)= 0.89922766 Iteration 11 RMS(Cart)= 0.00623982 RMS(Int)= 0.90135932 Iteration 12 RMS(Cart)= 0.00567714 RMS(Int)= 0.90316302 Iteration 13 RMS(Cart)= 0.00455676 RMS(Int)= 0.90461404 Iteration 14 RMS(Cart)= 0.00372061 RMS(Int)= 0.90584261 Iteration 15 RMS(Cart)= 0.00322234 RMS(Int)= 0.90691686 Iteration 16 RMS(Cart)= 0.00297371 RMS(Int)= 0.90790366 Iteration 17 RMS(Cart)= 0.00278487 RMS(Int)= 0.90881865 Iteration 18 RMS(Cart)= 0.00261311 RMS(Int)= 0.90964748 Iteration 19 RMS(Cart)= 0.00246428 RMS(Int)= 0.91041045 Iteration 20 RMS(Cart)= 0.00209423 RMS(Int)= 0.91106010 Iteration 21 RMS(Cart)= 0.00186147 RMS(Int)= 0.91162514 Iteration 22 RMS(Cart)= 0.00166829 RMS(Int)= 0.91212431 Iteration 23 RMS(Cart)= 0.00150090 RMS(Int)= 0.91256937 Iteration 24 RMS(Cart)= 0.00135372 RMS(Int)= 0.91296848 Iteration 25 RMS(Cart)= 0.00122319 RMS(Int)= 0.91332773 Iteration 26 RMS(Cart)= 0.00110681 RMS(Int)= 0.91365195 Iteration 27 RMS(Cart)= 0.00100267 RMS(Int)= 0.91394512 Iteration 28 RMS(Cart)= 0.00090925 RMS(Int)= 0.91421060 Iteration 29 RMS(Cart)= 0.00082526 RMS(Int)= 0.91445129 Iteration 30 RMS(Cart)= 0.00074961 RMS(Int)= 0.91466972 Iteration 31 RMS(Cart)= 0.00068138 RMS(Int)= 0.91486811 Iteration 32 RMS(Cart)= 0.00061975 RMS(Int)= 0.91504842 Iteration 33 RMS(Cart)= 0.00056401 RMS(Int)= 0.91521239 Iteration 34 RMS(Cart)= 0.00051355 RMS(Int)= 0.91536158 Iteration 35 RMS(Cart)= 0.00042246 RMS(Int)= 0.91548737 Iteration 36 RMS(Cart)= 0.00029981 RMS(Int)= 0.91557740 Iteration 37 RMS(Cart)= 0.00022430 RMS(Int)= 0.91564175 Iteration 38 RMS(Cart)= 0.00016986 RMS(Int)= 0.91568808 Iteration 39 RMS(Cart)= 0.00013067 RMS(Int)= 0.91572192 Iteration 40 RMS(Cart)= 0.00010233 RMS(Int)= 0.91574703 Iteration 41 RMS(Cart)= 0.00008170 RMS(Int)= 0.91576598 Iteration 42 RMS(Cart)= 0.00006646 RMS(Int)= 0.91578051 Iteration 43 RMS(Cart)= 0.00005499 RMS(Int)= 0.91579184 Iteration 44 RMS(Cart)= 0.00004613 RMS(Int)= 0.91580078 Iteration 45 RMS(Cart)= 0.00003911 RMS(Int)= 0.91580794 Iteration 46 RMS(Cart)= 0.00003341 RMS(Int)= 0.91581374 Iteration 47 RMS(Cart)= 0.00002869 RMS(Int)= 0.91581846 Iteration 48 RMS(Cart)= 0.00002470 RMS(Int)= 0.91582236 Iteration 49 RMS(Cart)= 0.00002131 RMS(Int)= 0.91582558 Iteration 50 RMS(Cart)= 0.00001840 RMS(Int)= 0.91582827 Iteration 51 RMS(Cart)= 0.00001589 RMS(Int)= 0.91583052 Iteration 52 RMS(Cart)= 0.00001371 RMS(Int)= 0.91583241 Iteration 53 RMS(Cart)= 0.00001183 RMS(Int)= 0.91583400 Iteration 54 RMS(Cart)= 0.00001020 RMS(Int)= 0.91583535 Iteration 55 RMS(Cart)= 0.00000879 RMS(Int)= 0.91583649 Iteration 56 RMS(Cart)= 0.00000757 RMS(Int)= 0.91583746 Iteration 57 RMS(Cart)= 0.00000651 RMS(Int)= 0.91583828 Iteration 58 RMS(Cart)= 0.00000560 RMS(Int)= 0.91583897 Iteration 59 RMS(Cart)= 0.00000481 RMS(Int)= 0.91583957 Iteration 60 RMS(Cart)= 0.00000413 RMS(Int)= 0.91584007 Iteration 61 RMS(Cart)= 0.00000355 RMS(Int)= 0.91584050 Iteration 62 RMS(Cart)= 0.00000304 RMS(Int)= 0.91584087 Iteration 63 RMS(Cart)= 0.00000261 RMS(Int)= 0.91584119 Iteration 64 RMS(Cart)= 0.00000224 RMS(Int)= 0.91584145 Iteration 65 RMS(Cart)= 0.00000192 RMS(Int)= 0.91584168 Iteration 66 RMS(Cart)= 0.00000165 RMS(Int)= 0.91584188 Iteration 67 RMS(Cart)= 0.00000141 RMS(Int)= 0.91584204 Iteration 68 RMS(Cart)= 0.00000121 RMS(Int)= 0.91584218 Iteration 69 RMS(Cart)= 0.00000103 RMS(Int)= 0.91584231 Iteration 70 RMS(Cart)= 0.00000089 RMS(Int)= 0.91584241 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.91584250 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.91584257 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.91584264 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.91584270 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.91584274 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.91584278 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.91584282 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.91584285 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.91584287 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0593 2.0407 -0.0186 -0.0186 1.0000 2 2.5319 2.7098 0.1792 0.1779 0.9926 3 2.0548 2.0384 -0.0164 -0.0164 1.0000 4 2.0521 2.0371 -0.0151 -0.0151 1.0000 5 4.2897 3.6312 -0.6747 -0.6585 0.9760 6 2.7808 2.6057 -0.1416 -0.1751 1.2366 7 2.0593 2.0407 -0.0186 -0.0186 1.0000 8 2.5319 2.6657 0.1796 0.1337 0.7446 9 2.0521 2.0371 -0.0151 -0.0151 1.0000 10 2.0548 2.0384 -0.0164 -0.0164 1.0000 11 4.2897 3.6271 -0.6958 -0.6626 0.9522 12 2.0220 2.0220 0.0000 0.0000 13 2.0220 2.0220 0.0000 0.0000 14 3.0371 3.0212 -0.0271 -0.0159 0.5878 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 2.1384 2.1568 -0.1105 0.0183 -0.1659 18 2.1148 1.9288 -0.1136 -0.1860 1.6370 19 1.7493 1.9380 0.0948 0.1886 1.9902 20 2.0300 1.9925 -0.0577 -0.0375 0.6500 21 0.9605 1.4689 0.4775 0.5084 1.0646 22 1.9744 1.9184 -0.0425 -0.0560 1.3188 23 2.0578 2.0500 0.0397 -0.0077 -0.1947 24 2.0041 2.0237 0.0680 0.0196 0.2883 25 2.2213 2.2080 -0.1080 -0.0133 0.1230 26 2.0041 1.9992 0.0577 -0.0048 -0.0841 27 2.2213 2.1852 -0.0891 -0.0361 0.4052 28 2.0578 2.0793 0.0315 0.0215 0.6838 29 2.1148 1.8065 -0.1144 -0.3083 2.6941 30 2.1384 2.3520 -0.1075 0.2136 -1.9869 31 1.7430 1.7865 0.0940 0.0435 0.4631 32 2.0300 2.1215 -0.0578 0.0915 -1.5851 33 1.9388 1.8044 0.0042 -0.1344 34 1.0075 1.2693 0.4273 0.2618 0.6126 35 1.1405 1.3520 0.3680 0.2115 0.5749 36 1.7164 1.7641 0.0965 0.0477 0.4950 37 1.9339 1.9559 0.0194 0.0220 1.1330 38 2.0924 2.1068 -0.0864 0.0144 -0.1666 39 2.1434 2.1548 -0.1205 0.0114 -0.0942 40 2.0440 1.9544 -0.0803 -0.0896 1.1155 41 1.8729 1.8155 -0.1868 -0.0574 0.3072 42 1.1793 2.1027 0.6110 0.9234 1.5112 43 1.5736 1.4000 -0.0530 -0.1736 3.2793 44 2.0440 2.0562 -0.2923 0.0122 -0.0417 45 2.1434 2.4488 0.1233 0.3054 2.4764 46 2.0924 1.5913 -0.3806 -0.5011 1.3167 47 3.1416 1.8914 -1.2610 -1.2502 0.9914 48 0.0000 -1.3098 -1.2785 -1.3098 1.0245 49 0.0000 -0.5626 -0.7349 -0.5626 0.7656 50 -3.1416 2.5193 2.3893 5.6609 2.3693 51 -2.1841 -2.6962 2.4632 -0.5121 -0.2079 52 0.9575 0.3857 -0.6958 -0.5717 0.8217 53 1.3500 2.1506 0.8517 0.8007 0.9400 54 -2.8540 -2.0501 0.8542 0.8038 0.9411 55 -0.7026 0.0338 0.8280 0.7364 0.8894 56 -2.7915 -1.9719 0.8428 0.8196 0.9725 57 -0.7122 0.1105 0.8452 0.8227 0.9734 58 1.4391 2.1944 0.8190 0.7553 0.9223 59 -0.9270 0.0110 0.9552 0.9381 0.9820 60 1.1522 2.0934 0.9576 0.9412 0.9828 61 -2.9796 -2.1058 0.9314 0.8738 0.9381 62 0.0000 0.3411 0.2442 0.3411 1.3971 63 -3.1416 -3.0141 0.2393 0.1275 0.5328 64 -3.1416 -2.7416 0.2616 0.4000 1.5289 65 0.0000 0.1864 0.2567 0.1864 0.7258 66 -3.1416 -2.8427 3.0755 0.2989 0.0972 67 0.0000 0.3873 0.4589 0.3873 0.8442 68 -1.0099 -0.9710 -0.0638 0.0389 -0.6108 69 0.0000 0.0763 -0.0710 0.0763 -1.0749 70 3.1416 -2.9769 -2.6876 -6.1185 2.2765 71 2.1316 1.9480 -0.0686 -0.1837 2.6755 72 0.8496 1.1669 0.2506 0.3172 1.2658 73 -1.1194 -1.1862 1.8974 -0.0668 -0.0352 74 3.0250 -2.6796 -2.7739 -5.7046 2.0565 75 3.1021 3.0401 -2.9671 -0.0619 0.0209 76 1.1330 0.6870 -1.3203 -0.4460 0.3378 77 -1.0057 -0.8063 0.2916 0.1995 0.6840 78 -1.2864 -1.1609 0.2724 0.1254 0.4604 79 3.0278 2.7692 -1.2224 -0.2586 0.2116 80 0.8890 1.2758 0.3895 0.3868 0.9930 81 -0.0842 -0.6986 -0.6124 -0.6144 1.0033 82 1.1930 1.6799 0.6791 0.4870 0.7171 83 -1.8608 -2.2958 -0.3945 -0.4350 1.1027 84 -1.3649 -2.2565 2.1270 -0.8916 -0.4192 85 -0.0878 0.1220 0.2768 0.2098 0.7578 86 3.1416 2.4294 -0.7968 -0.7122 0.8939 87 1.8644 1.2698 -0.5298 -0.5947 1.1223 88 3.1416 -2.6349 -2.3800 -5.7765 2.4271 89 0.0878 -0.3275 -0.3120 -0.4153 1.3311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0799 1.0897 1.07 estimate D2E/DX2 ! ! R2 R(2,3) 1.434 1.3398 1.5295 estimate D2E/DX2 ! ! R3 R(2,4) 1.0787 1.0873 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.078 1.0859 1.07 estimate D2E/DX2 ! ! R5 R(2,11) 1.9215 2.27 1.5559 estimate D2E/DX2 ! ! R6 R(3,6) 1.3789 1.4715 1.3217 estimate D2E/DX2 ! ! R7 R(6,7) 1.0799 1.0897 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.4106 1.3398 1.53 estimate D2E/DX2 ! ! R9 R(8,9) 1.078 1.0859 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.0787 1.0873 1.07 estimate D2E/DX2 ! ! R11 R(8,14) 1.9194 2.27 1.5336 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.5987 1.6072 1.5785 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! A1 A(3,2,4) 123.5728 122.5218 109.8539 estimate D2E/DX2 ! ! A2 A(3,2,5) 110.5108 121.1689 108.1476 estimate D2E/DX2 ! ! A3 A(3,2,11) 111.0365 100.2299 111.0895 estimate D2E/DX2 ! ! A4 A(4,2,5) 114.1619 116.3094 109.7017 estimate D2E/DX2 ! ! A5 A(4,2,11) 84.1602 55.0335 109.7518 estimate D2E/DX2 ! ! A6 A(5,2,11) 109.9158 113.1262 108.2574 estimate D2E/DX2 ! ! A7 A(1,3,2) 117.4591 117.9021 122.4537 estimate D2E/DX2 ! ! A8 A(1,3,6) 115.9484 114.825 122.6179 estimate D2E/DX2 ! ! A9 A(2,3,6) 126.5117 127.2729 114.8969 estimate D2E/DX2 ! ! A10 A(3,6,7) 114.5473 114.825 121.4314 estimate D2E/DX2 ! ! A11 A(3,6,8) 125.2038 127.2729 117.0594 estimate D2E/DX2 ! ! A12 A(7,6,8) 119.1345 117.9021 121.5068 estimate D2E/DX2 ! ! A13 A(6,8,9) 103.5052 121.1689 108.0562 estimate D2E/DX2 ! ! A14 A(6,8,10) 134.7588 122.5218 110.2038 estimate D2E/DX2 ! ! A15 A(6,8,14) 102.3612 99.866 110.6429 estimate D2E/DX2 ! ! A16 A(9,8,10) 121.5545 116.3094 109.6911 estimate D2E/DX2 ! ! A17 A(9,8,14) 103.3837 111.0825 111.563 estimate D2E/DX2 ! ! A18 A(10,8,14) 72.7232 57.725 106.6904 estimate D2E/DX2 ! ! A19 A(2,11,12) 77.4644 65.3453 107.5099 estimate D2E/DX2 ! ! A20 A(2,11,13) 101.0768 98.3414 109.3943 estimate D2E/DX2 ! ! A21 A(2,11,14) 112.0658 110.8046 113.0309 estimate D2E/DX2 ! ! A22 A(12,11,13) 120.7109 119.8865 109.9873 estimate D2E/DX2 ! ! A23 A(12,11,14) 123.46 122.8093 108.9958 estimate D2E/DX2 ! ! A24 A(13,11,14) 111.9805 117.1136 107.9101 estimate D2E/DX2 ! ! A25 A(8,14,11) 104.0194 107.3082 85.8986 estimate D2E/DX2 ! ! A26 A(8,14,15) 120.4755 67.5697 137.5874 estimate D2E/DX2 ! ! A27 A(8,14,16) 80.2122 90.1613 84.0934 estimate D2E/DX2 ! ! A28 A(11,14,15) 117.8115 117.1136 83.6175 estimate D2E/DX2 ! ! A29 A(11,14,16) 140.3054 122.8093 136.9394 estimate D2E/DX2 ! ! A30 A(15,14,16) 91.1742 119.8865 76.2749 estimate D2E/DX2 ! ! D1 D(4,2,3,1) 108.3703 180.0 35.4945 estimate D2E/DX2 ! ! D2 D(4,2,3,6) -75.0471 -0.0001 -146.5026 estimate D2E/DX2 ! ! D3 D(5,2,3,1) -32.2371 0.0001 -84.2111 estimate D2E/DX2 ! ! D4 D(5,2,3,6) 144.3456 -180.0 93.7918 estimate D2E/DX2 ! ! D5 D(11,2,3,1) -154.4823 -125.1412 157.1191 estimate D2E/DX2 ! ! D6 D(11,2,3,6) 22.1004 54.8587 -24.878 estimate D2E/DX2 ! ! D7 D(3,2,11,12) 123.2224 77.3481 174.95 estimate D2E/DX2 ! ! D8 D(3,2,11,13) -117.4645 -163.5196 -65.6406 estimate D2E/DX2 ! ! D9 D(3,2,11,14) 1.9351 -40.2576 54.6191 estimate D2E/DX2 ! ! D10 D(4,2,11,12) -112.9814 -159.9387 -63.3658 estimate D2E/DX2 ! ! D11 D(4,2,11,13) 6.3316 -40.8063 56.0436 estimate D2E/DX2 ! ! D12 D(4,2,11,14) 125.7313 82.4557 176.3033 estimate D2E/DX2 ! ! D13 D(5,2,11,12) 0.6323 -53.1145 56.3463 estimate D2E/DX2 ! ! D14 D(5,2,11,13) 119.9454 66.0178 175.7557 estimate D2E/DX2 ! ! D15 D(5,2,11,14) -120.655 -170.7201 -63.9847 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 19.5457 0.0002 27.9798 estimate D2E/DX2 ! ! D17 D(1,3,6,8) -172.6943 -179.9998 -152.5793 estimate D2E/DX2 ! ! D18 D(2,3,6,7) -157.082 -179.9998 -150.0194 estimate D2E/DX2 ! ! D19 D(2,3,6,8) 10.678 0.0003 29.4215 estimate D2E/DX2 ! ! D20 D(3,6,8,9) -162.872 -180.0 172.4226 estimate D2E/DX2 ! ! D21 D(3,6,8,10) 22.1932 -0.0001 52.5806 estimate D2E/DX2 ! ! D22 D(3,6,8,14) -55.6341 -57.8656 -65.1726 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 4.3733 0.0001 -8.1369 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -170.5615 180.0 -127.9789 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 111.6111 122.1345 114.2679 estimate D2E/DX2 ! ! D26 D(6,8,14,11) 66.8557 48.68 77.3975 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -67.9665 -64.1383 153.2904 estimate D2E/DX2 ! ! D28 D(6,8,14,16) -153.5279 173.3204 -144.5433 estimate D2E/DX2 ! ! D29 D(9,8,14,11) 174.1869 177.735 -162.27 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 39.3647 64.9167 -86.3772 estimate D2E/DX2 ! ! D31 D(9,8,14,16) -46.1968 -57.6246 -24.2109 estimate D2E/DX2 ! ! D32 D(10,8,14,11) -66.5164 -73.7025 -42.4863 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 158.6615 173.4791 33.4066 estimate D2E/DX2 ! ! D34 D(10,8,14,16) 73.1 50.9379 95.5729 estimate D2E/DX2 ! ! D35 D(2,11,14,8) -40.0255 -4.8232 -74.9941 estimate D2E/DX2 ! ! D36 D(2,11,14,15) 96.2539 68.3523 146.1689 estimate D2E/DX2 ! ! D37 D(2,11,14,16) -131.5423 -106.618 -151.8243 estimate D2E/DX2 ! ! D38 D(12,11,14,8) -129.2906 -78.2052 165.527 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 6.9889 -5.0296 26.6901 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 139.1927 180.0 88.6968 estimate D2E/DX2 ! ! D41 D(13,11,14,8) 72.7534 106.8244 46.1099 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -150.9672 180.0 -92.7271 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -18.7634 5.0296 -30.7203 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.466264 1.053614 1.501046 2 6 0 -0.314710 1.569957 -0.441605 3 6 0 0.146850 0.646229 0.553352 4 1 0 0.241268 1.813224 -1.333368 5 1 0 -0.796447 2.415336 0.022373 6 6 0 0.165617 -0.728692 0.450570 7 1 0 0.172815 -1.249237 1.396663 8 6 0 -0.068909 -1.458940 -0.733312 9 1 0 -0.278157 -2.454766 -0.377565 10 1 0 -0.007538 -1.237277 -1.787177 11 6 0 -1.525688 0.717101 -1.665745 12 1 0 -2.110460 1.530222 -1.289213 13 1 0 -0.987794 0.810961 -2.585941 14 6 0 -1.790939 -0.811800 -1.280935 15 1 0 -2.663829 -1.037347 -0.704660 16 1 0 -1.810036 -1.782576 -1.730523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.156484 0.000000 3 C 1.079866 1.433964 0.000000 4 H 2.943048 1.078671 2.220474 0.000000 5 H 2.373857 1.077966 2.074002 1.810367 0.000000 6 C 2.090574 2.512067 1.378885 3.106364 3.315695 7 H 2.323817 3.400701 2.074762 4.103221 4.032026 8 C 3.404657 3.052823 2.476649 3.341157 4.013774 9 H 4.048712 4.025399 3.265488 4.404441 4.913906 10 H 4.035477 3.128175 3.008240 3.094092 4.151919 11 C 3.756285 1.921549 2.779712 2.105730 2.503106 12 H 3.827820 1.986136 3.044986 2.369107 2.056773 13 H 4.344723 2.372191 3.342112 2.020906 3.068213 14 C 4.039077 2.925148 3.040638 3.320146 3.619673 15 H 4.362881 3.519316 3.509549 4.118327 3.992081 16 H 4.865033 3.890602 3.865822 4.158769 4.660737 6 7 8 9 10 6 C 0.000000 7 H 1.079866 0.000000 8 C 1.410617 2.153880 0.000000 9 H 1.965217 2.191931 1.077966 0.000000 10 H 2.301337 3.188966 1.078671 1.882159 0.000000 11 C 3.070769 4.016185 2.779710 3.643691 2.477725 12 H 3.648296 4.489172 3.662245 4.479795 3.511310 13 H 3.594619 4.631691 3.070673 4.005681 2.407116 14 C 2.614025 3.349210 1.919392 2.409133 1.902060 15 H 3.071740 3.536524 2.629100 2.794190 2.875360 16 H 3.125866 3.741048 2.032410 2.151508 1.884028 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.859897 0.000000 14 C 1.598741 2.363732 2.231913 0.000000 15 H 2.301550 2.690786 3.124828 1.070000 0.000000 16 H 2.516631 3.355538 2.852061 1.070000 1.528634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.914866 -1.604355 -0.536089 2 6 0 -1.553421 0.404362 0.160214 3 6 0 -1.156149 -0.936813 -0.155503 4 1 0 -1.639653 0.779373 1.167916 5 1 0 -2.339750 0.730904 -0.500898 6 6 0 0.120790 -1.452348 -0.084984 7 1 0 0.289810 -2.318712 -0.707042 8 6 0 1.225356 -0.809761 0.512392 9 1 0 2.072966 -1.342311 0.112444 10 1 0 1.343806 -0.036022 1.254572 11 6 0 -0.061427 1.610104 0.048458 12 1 0 -0.762764 2.044687 -0.632837 13 1 0 0.002035 1.952952 1.060055 14 6 0 1.276327 0.868757 -0.417150 15 1 0 1.532577 0.906595 -1.455324 16 1 0 2.306982 0.781080 -0.143354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2425022 4.0863001 2.3442971 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0763347129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.89D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.460568172 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20293 -10.19585 -10.18959 -10.18827 -10.17203 Alpha occ. eigenvalues -- -10.16249 -0.80343 -0.73030 -0.72035 -0.61607 Alpha occ. eigenvalues -- -0.61136 -0.52183 -0.47590 -0.45847 -0.43210 Alpha occ. eigenvalues -- -0.41382 -0.38398 -0.37383 -0.34251 -0.32880 Alpha occ. eigenvalues -- -0.31148 -0.23947 -0.19277 Alpha virt. eigenvalues -- 0.00553 0.04471 0.08653 0.10873 0.11277 Alpha virt. eigenvalues -- 0.13404 0.14945 0.15586 0.18626 0.19515 Alpha virt. eigenvalues -- 0.21584 0.22105 0.23347 0.25403 0.30618 Alpha virt. eigenvalues -- 0.36286 0.41068 0.50310 0.53689 0.54024 Alpha virt. eigenvalues -- 0.55728 0.57024 0.58945 0.60743 0.62434 Alpha virt. eigenvalues -- 0.63615 0.64464 0.66562 0.71457 0.73783 Alpha virt. eigenvalues -- 0.79267 0.80980 0.85762 0.85905 0.88656 Alpha virt. eigenvalues -- 0.88814 0.90226 0.91089 0.92226 0.92672 Alpha virt. eigenvalues -- 0.95992 0.99261 1.01631 1.02699 1.04066 Alpha virt. eigenvalues -- 1.14518 1.17358 1.21464 1.34625 1.37281 Alpha virt. eigenvalues -- 1.37981 1.49391 1.56777 1.57380 1.64983 Alpha virt. eigenvalues -- 1.69371 1.74556 1.78533 1.83364 1.87223 Alpha virt. eigenvalues -- 1.92978 1.96068 1.99073 2.01768 2.04050 Alpha virt. eigenvalues -- 2.09819 2.15297 2.19728 2.22450 2.23643 Alpha virt. eigenvalues -- 2.28533 2.35077 2.35972 2.50356 2.53008 Alpha virt. eigenvalues -- 2.55484 2.58253 2.61387 2.63996 2.85379 Alpha virt. eigenvalues -- 3.05861 4.04360 4.20282 4.23461 4.32272 Alpha virt. eigenvalues -- 4.41499 4.52140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.629708 -0.063336 0.360396 0.003351 -0.005994 -0.037606 2 C -0.063336 5.179504 0.432976 0.366134 0.368333 -0.041497 3 C 0.360396 0.432976 4.840414 -0.027125 -0.034235 0.660866 4 H 0.003351 0.366134 -0.027125 0.580278 -0.039806 -0.001399 5 H -0.005994 0.368333 -0.034235 -0.039806 0.579256 0.003244 6 C -0.037606 -0.041497 0.660866 -0.001399 0.003244 4.813541 7 H -0.009493 0.006857 -0.038215 -0.000118 -0.000246 0.369351 8 C 0.007986 -0.031539 -0.046014 0.001727 0.000291 0.443901 9 H -0.000335 0.000556 0.006260 -0.000065 0.000006 -0.039984 10 H -0.000031 0.003263 -0.008029 0.001843 -0.000113 -0.016281 11 C 0.002789 0.234548 -0.027229 -0.044648 -0.019095 -0.030199 12 H -0.000242 -0.045990 -0.000501 -0.001187 -0.002668 0.000886 13 H -0.000090 -0.026335 0.001029 -0.005862 0.002107 0.000956 14 C 0.000129 -0.022381 -0.018927 -0.000548 0.001308 -0.044644 15 H -0.000030 -0.000300 0.000364 0.000047 0.000038 -0.000177 16 H 0.000003 0.002029 0.000715 0.000001 -0.000044 0.004069 7 8 9 10 11 12 1 H -0.009493 0.007986 -0.000335 -0.000031 0.002789 -0.000242 2 C 0.006857 -0.031539 0.000556 0.003263 0.234548 -0.045990 3 C -0.038215 -0.046014 0.006260 -0.008029 -0.027229 -0.000501 4 H -0.000118 0.001727 -0.000065 0.001843 -0.044648 -0.001187 5 H -0.000246 0.000291 0.000006 -0.000113 -0.019095 -0.002668 6 C 0.369351 0.443901 -0.039984 -0.016281 -0.030199 0.000886 7 H 0.608271 -0.058714 -0.008220 0.003272 0.000246 0.000004 8 C -0.058714 5.159603 0.356791 0.372389 -0.026277 0.002083 9 H -0.008220 0.356791 0.590341 -0.036312 0.002189 -0.000068 10 H 0.003272 0.372389 -0.036312 0.561714 -0.013834 -0.000101 11 C 0.000246 -0.026277 0.002189 -0.013834 5.090865 0.373939 12 H 0.000004 0.002083 -0.000068 -0.000101 0.373939 0.541150 13 H 0.000004 0.000664 -0.000008 0.004302 0.379990 -0.029404 14 C 0.002721 0.215001 -0.008843 -0.059112 0.423071 -0.018136 15 H 0.000390 -0.005205 -0.000699 0.004713 -0.026314 -0.002706 16 H -0.000334 -0.058325 -0.001907 -0.008748 -0.015441 0.000743 13 14 15 16 1 H -0.000090 0.000129 -0.000030 0.000003 2 C -0.026335 -0.022381 -0.000300 0.002029 3 C 0.001029 -0.018927 0.000364 0.000715 4 H -0.005862 -0.000548 0.000047 0.000001 5 H 0.002107 0.001308 0.000038 -0.000044 6 C 0.000956 -0.044644 -0.000177 0.004069 7 H 0.000004 0.002721 0.000390 -0.000334 8 C 0.000664 0.215001 -0.005205 -0.058325 9 H -0.000008 -0.008843 -0.000699 -0.001907 10 H 0.004302 -0.059112 0.004713 -0.008748 11 C 0.379990 0.423071 -0.026314 -0.015441 12 H -0.029404 -0.018136 -0.002706 0.000743 13 H 0.563343 -0.043652 0.003759 -0.002976 14 C -0.043652 5.189758 0.366621 0.361881 15 H 0.003759 0.366621 0.591036 -0.077714 16 H -0.002976 0.361881 -0.077714 0.626163 Mulliken charges: 1 1 H 0.112794 2 C -0.362822 3 C -0.102745 4 H 0.167377 5 H 0.147617 6 C -0.085026 7 H 0.124223 8 C -0.334362 9 H 0.140298 10 H 0.191064 11 C -0.304599 12 H 0.182197 13 H 0.152172 14 C -0.344247 15 H 0.146177 16 H 0.169883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.047829 3 C 0.010049 6 C 0.039197 8 C -0.002999 11 C 0.029770 14 C -0.028188 Electronic spatial extent (au): = 589.9778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2794 Y= 0.4470 Z= -0.1648 Tot= 0.5523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8482 YY= -39.3871 ZZ= -38.5043 XY= -2.0076 XZ= 0.3992 YZ= 2.0408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0650 YY= -1.4739 ZZ= -0.5911 XY= -2.0076 XZ= 0.3992 YZ= 2.0408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3208 YYY= -5.4695 ZZZ= 0.7268 XYY= -2.6954 XXY= -0.0583 XXZ= -3.9610 XZZ= 0.3048 YZZ= 3.5981 YYZ= -2.8736 XYZ= 0.5078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.7743 YYYY= -365.1143 ZZZZ= -88.5113 XXXY= -3.6533 XXXZ= 1.6250 YYYX= -9.9318 YYYZ= 10.6374 ZZZX= -2.0415 ZZZY= 3.8092 XXYY= -119.4182 XXZZ= -75.5642 YYZZ= -72.5630 XXYZ= 1.1698 YYXZ= 0.8911 ZZXY= -0.5074 N-N= 2.280763347129D+02 E-N=-9.979864392013D+02 KE= 2.321116248312D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011617018 0.004188891 0.011029505 2 6 -0.008936872 -0.035213499 -0.036188342 3 6 0.016572447 -0.027097356 0.006964934 4 1 0.017600299 0.010517628 0.005950136 5 1 -0.003434961 0.012380515 -0.002577303 6 6 0.022344438 0.059691306 0.006232338 7 1 0.010636611 -0.008961003 0.001672774 8 6 -0.074778269 0.004113494 0.013869393 9 1 0.003132405 -0.019473880 -0.022857924 10 1 0.042801296 -0.004254198 0.004345309 11 6 0.017935734 -0.058450593 0.049702588 12 1 -0.034949104 -0.005962051 -0.020060846 13 1 -0.001873484 0.008139978 -0.012244245 14 6 0.013138040 0.034231446 0.013312554 15 1 -0.006630614 0.018757312 0.037111396 16 1 -0.001940949 0.007392010 -0.056262269 ------------------------------------------------------------------- Cartesian Forces: Max 0.074778269 RMS 0.025849578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062897256 RMS 0.013353527 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00561 0.01731 0.01845 0.02135 0.02349 Eigenvalues --- 0.02557 0.02649 0.03110 0.03546 0.04267 Eigenvalues --- 0.04579 0.05837 0.06056 0.06538 0.07423 Eigenvalues --- 0.07485 0.08319 0.09139 0.09452 0.10383 Eigenvalues --- 0.10743 0.11288 0.11835 0.15691 0.15980 Eigenvalues --- 0.18539 0.19161 0.21868 0.23649 0.36009 Eigenvalues --- 0.36011 0.36154 0.36155 0.36240 0.36241 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38991 Eigenvalues --- 0.41597 0.476531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D36 D30 D33 D39 1 0.33130 0.29865 -0.28537 -0.28493 0.28138 D27 D31 D34 D43 D28 1 -0.27470 -0.20412 -0.20368 0.19696 -0.19345 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00406 0.00406 0.00549 0.02649 2 R2 0.04033 -0.04033 -0.00582 0.01731 3 R3 -0.00357 0.00357 -0.00440 0.01845 4 R4 -0.00328 0.00328 0.00329 0.02135 5 R5 -0.14653 0.14653 0.00646 0.02349 6 R6 -0.02938 0.02938 -0.00367 0.02557 7 R7 -0.00406 0.00406 -0.00433 0.00561 8 R8 0.03983 -0.03983 0.01664 0.03110 9 R9 -0.00328 0.00328 0.00832 0.03546 10 R10 -0.00357 0.00357 0.00663 0.04267 11 R11 -0.15375 0.15375 -0.01768 0.04579 12 R12 0.00000 0.00000 -0.00061 0.05837 13 R13 0.00000 0.00000 0.01041 0.06056 14 R14 -0.00682 0.00682 -0.00787 0.06538 15 R15 0.00000 0.00000 0.00961 0.07423 16 R16 0.00000 0.00000 0.02758 0.07485 17 A1 -0.03011 0.03011 -0.00164 0.08319 18 A2 -0.03299 0.03299 0.00952 0.09139 19 A3 0.02072 -0.02072 -0.01423 0.09452 20 A4 -0.01508 0.01508 0.00399 0.10383 21 A5 0.10293 -0.10293 -0.00341 0.10743 22 A6 -0.00423 0.00423 -0.00032 0.11288 23 A7 0.00292 -0.00292 -0.00853 0.11835 24 A8 0.00918 -0.00918 -0.00429 0.15691 25 A9 -0.01267 0.01267 0.00191 0.15980 26 A10 0.00062 -0.00062 -0.00170 0.18539 27 A11 -0.00550 0.00550 0.00602 0.19161 28 A12 0.00128 -0.00128 -0.00300 0.21868 29 A13 -0.03372 0.03372 -0.03064 0.23649 30 A14 0.01349 -0.01349 0.00482 0.36009 31 A15 -0.00299 0.00299 -0.00070 0.36011 32 A16 0.01414 -0.01414 0.00135 0.36154 33 A17 -0.00075 0.00075 -0.00326 0.36155 34 A18 0.07063 -0.07063 0.00699 0.36240 35 A19 0.07437 -0.07437 -0.00010 0.36241 36 A20 0.01715 -0.01715 0.00376 0.37230 37 A21 -0.00650 0.00650 0.00515 0.37230 38 A22 -0.00586 0.00586 0.01072 0.37230 39 A23 -0.01185 0.01185 0.00849 0.37230 40 A24 -0.01567 0.01567 0.00229 0.38991 41 A25 -0.01348 0.01348 0.00822 0.41597 42 A26 0.18651 -0.18651 -0.01746 0.47653 43 A27 -0.03048 0.03048 0.000001000.00000 44 A28 0.02759 -0.02759 0.000001000.00000 45 A29 0.03780 -0.03780 0.000001000.00000 46 A30 -0.14839 0.14839 0.000001000.00000 47 D1 -0.26975 0.26975 0.000001000.00000 48 D2 -0.28163 0.28163 0.000001000.00000 49 D3 -0.15034 0.15034 0.000001000.00000 50 D4 -0.16222 0.16222 0.000001000.00000 51 D5 -0.13636 0.13636 0.000001000.00000 52 D6 -0.14824 0.14824 0.000001000.00000 53 D7 0.17703 -0.17703 0.000001000.00000 54 D8 0.17592 -0.17592 0.000001000.00000 55 D9 0.16450 -0.16450 0.000001000.00000 56 D10 0.18788 -0.18788 0.000001000.00000 57 D11 0.18678 -0.18678 0.000001000.00000 58 D12 0.17536 -0.17536 0.000001000.00000 59 D13 0.20773 -0.20773 0.000001000.00000 60 D14 0.20662 -0.20662 0.000001000.00000 61 D15 0.19520 -0.19520 0.000001000.00000 62 D16 0.06318 -0.06318 0.000001000.00000 63 D17 0.04394 -0.04394 0.000001000.00000 64 D18 0.07508 -0.07508 0.000001000.00000 65 D19 0.05584 -0.05584 0.000001000.00000 66 D20 0.01735 -0.01735 0.000001000.00000 67 D21 0.10206 -0.10206 0.000001000.00000 68 D22 0.00534 -0.00534 0.000001000.00000 69 D23 -0.00282 0.00282 0.000001000.00000 70 D24 0.08188 -0.08188 0.000001000.00000 71 D25 -0.01483 0.01483 0.000001000.00000 72 D26 0.04853 -0.04853 0.000001000.00000 73 D27 -0.15281 0.15281 0.000001000.00000 74 D28 0.08158 -0.08158 0.000001000.00000 75 D29 0.01122 -0.01122 0.000001000.00000 76 D30 -0.19013 0.19013 0.000001000.00000 77 D31 0.04426 -0.04426 0.000001000.00000 78 D32 0.03320 -0.03320 0.000001000.00000 79 D33 -0.16814 0.16814 0.000001000.00000 80 D34 0.06625 -0.06625 0.000001000.00000 81 D35 -0.13486 0.13486 0.000001000.00000 82 D36 0.14754 -0.14754 0.000001000.00000 83 D37 -0.08068 0.08068 0.000001000.00000 84 D38 -0.21979 0.21979 0.000001000.00000 85 D39 0.06261 -0.06261 0.000001000.00000 86 D40 -0.16562 0.16562 0.000001000.00000 87 D41 -0.12712 0.12712 0.000001000.00000 88 D42 0.15528 -0.15528 0.000001000.00000 89 D43 -0.07295 0.07295 0.000001000.00000 RFO step: Lambda0=2.758381273D-02 Lambda=-3.12467135D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.154 Iteration 1 RMS(Cart)= 0.06571278 RMS(Int)= 0.00597533 Iteration 2 RMS(Cart)= 0.00509602 RMS(Int)= 0.00215269 Iteration 3 RMS(Cart)= 0.00003514 RMS(Int)= 0.00215240 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00215240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04065 0.00782 0.00000 -0.00161 -0.00161 2.03904 R2 2.70980 0.01173 0.00000 0.03388 0.03370 2.74350 R3 2.03839 0.00653 0.00000 -0.00149 -0.00149 2.03690 R4 2.03706 0.01014 0.00000 -0.00056 -0.00056 2.03650 R5 3.63120 -0.00510 0.00000 -0.11815 -0.11833 3.51287 R6 2.60572 -0.02814 0.00000 -0.02633 -0.02660 2.57912 R7 2.04065 0.00585 0.00000 -0.00200 -0.00200 2.03865 R8 2.66568 0.02267 0.00000 0.03517 0.03484 2.70052 R9 2.03706 0.00984 0.00000 -0.00062 -0.00062 2.03644 R10 2.03839 -0.00269 0.00000 -0.00330 -0.00330 2.03509 R11 3.62713 0.00290 0.00000 -0.11998 -0.11910 3.50803 R12 2.02201 0.00751 0.00000 0.00144 0.00144 2.02344 R13 2.02201 0.01030 0.00000 0.00197 0.00197 2.02398 R14 3.02118 -0.06290 0.00000 -0.02429 -0.02441 2.99677 R15 2.02201 0.02144 0.00000 0.00410 0.00410 2.02611 R16 2.02201 0.01697 0.00000 0.00325 0.00325 2.02526 A1 2.15675 -0.00184 0.00000 -0.02543 -0.02888 2.12787 A2 1.92878 -0.00177 0.00000 -0.02703 -0.02727 1.90151 A3 1.93795 0.00416 0.00000 0.01827 0.01713 1.95509 A4 1.99250 -0.00405 0.00000 -0.01513 -0.01711 1.97539 A5 1.46887 0.01489 0.00000 0.09205 0.09306 1.56193 A6 1.91839 -0.00806 0.00000 -0.00759 -0.00711 1.91129 A7 2.05005 0.00233 0.00000 0.00300 0.00408 2.05413 A8 2.02368 0.00710 0.00000 0.00977 0.01083 2.03451 A9 2.20805 -0.00984 0.00000 -0.01362 -0.01585 2.19220 A10 1.99923 0.00730 0.00000 0.00386 0.00566 2.00489 A11 2.18522 -0.00426 0.00000 -0.00656 -0.00972 2.17550 A12 2.07929 -0.00342 0.00000 -0.00039 0.00092 2.08021 A13 1.80651 0.01746 0.00000 -0.01340 -0.01301 1.79349 A14 2.35199 -0.01216 0.00000 0.00052 -0.00245 2.34953 A15 1.78654 -0.00107 0.00000 -0.00012 0.00161 1.78815 A16 2.12153 -0.00734 0.00000 0.00589 0.00443 2.12596 A17 1.80439 -0.00083 0.00000 0.00174 0.00012 1.80451 A18 1.26926 0.01797 0.00000 0.07068 0.07090 1.34015 A19 1.35201 0.01370 0.00000 0.07496 0.07533 1.42734 A20 1.76412 0.00069 0.00000 0.01593 0.01731 1.78143 A21 1.95592 0.00480 0.00000 -0.00249 -0.00402 1.95189 A22 2.10680 -0.00096 0.00000 -0.00813 -0.01064 2.09616 A23 2.15478 -0.00522 0.00000 -0.01469 -0.01656 2.13822 A24 1.95443 -0.00153 0.00000 -0.01235 -0.01251 1.94191 A25 1.81548 0.00325 0.00000 -0.00931 -0.01270 1.80278 A26 2.10269 -0.00710 0.00000 0.13918 0.13468 2.23737 A27 1.39997 0.00786 0.00000 -0.01214 -0.00849 1.39148 A28 2.05620 0.00374 0.00000 0.02124 0.01034 2.06654 A29 2.44879 -0.03310 0.00000 0.00729 0.00706 2.45585 A30 1.59129 0.02023 0.00000 -0.10105 -0.09500 1.49629 D1 1.89142 -0.00682 0.00000 -0.21439 -0.21331 1.67811 D2 -1.30982 -0.01512 0.00000 -0.23205 -0.23009 -1.53991 D3 -0.56264 0.00587 0.00000 -0.11038 -0.11132 -0.67397 D4 2.51931 -0.00243 0.00000 -0.12805 -0.12811 2.39120 D5 -2.69622 0.01450 0.00000 -0.09458 -0.09504 -2.79126 D6 0.38572 0.00619 0.00000 -0.11224 -0.11182 0.27390 D7 2.15064 -0.00916 0.00000 0.13308 0.13227 2.28291 D8 -2.05014 -0.00888 0.00000 0.12988 0.12966 -1.92048 D9 0.03377 -0.00810 0.00000 0.12347 0.12311 0.15689 D10 -1.97190 -0.00472 0.00000 0.14437 0.14496 -1.82694 D11 0.11051 -0.00444 0.00000 0.14117 0.14235 0.25286 D12 2.19442 -0.00366 0.00000 0.13476 0.13580 2.33023 D13 0.01104 -0.00418 0.00000 0.16019 0.16022 0.17125 D14 2.09344 -0.00391 0.00000 0.15699 0.15761 2.25105 D15 -2.10583 -0.00313 0.00000 0.15058 0.15106 -1.95477 D16 0.34114 -0.00532 0.00000 0.04062 0.04009 0.38123 D17 -3.01408 -0.00762 0.00000 0.02394 0.02408 -2.99000 D18 -2.74160 0.00300 0.00000 0.05824 0.05690 -2.68470 D19 0.18637 0.00071 0.00000 0.04155 0.04089 0.22725 D20 -2.84265 -0.00374 0.00000 0.00865 0.00730 -2.83535 D21 0.38735 0.02448 0.00000 0.10585 0.10524 0.49258 D22 -0.97100 0.00034 0.00000 0.00641 0.00400 -0.96700 D23 0.07633 -0.00494 0.00000 -0.00831 -0.00890 0.06743 D24 -2.97686 0.02327 0.00000 0.08889 0.08904 -2.88782 D25 1.94798 -0.00087 0.00000 -0.01055 -0.01220 1.93578 D26 1.16685 0.00382 0.00000 0.03685 0.03741 1.20426 D27 -1.18624 0.00140 0.00000 -0.11518 -0.12063 -1.30687 D28 -2.67957 -0.02878 0.00000 0.04190 0.04309 -2.63648 D29 3.04013 0.02195 0.00000 0.02298 0.02400 3.06414 D30 0.68704 0.01952 0.00000 -0.12905 -0.13403 0.55301 D31 -0.80629 -0.01066 0.00000 0.02803 0.02968 -0.77660 D32 -1.16093 0.01618 0.00000 0.03574 0.03702 -1.12391 D33 2.76916 0.01376 0.00000 -0.11629 -0.12101 2.64815 D34 1.27584 -0.01642 0.00000 0.04079 0.04270 1.31854 D35 -0.69858 0.00274 0.00000 -0.10138 -0.10079 -0.79937 D36 1.67995 -0.00084 0.00000 0.11072 0.10751 1.78746 D37 -2.29585 -0.00437 0.00000 -0.07285 -0.07364 -2.36948 D38 -2.25655 -0.01563 0.00000 -0.18857 -0.18642 -2.44296 D39 0.12198 -0.01921 0.00000 0.02353 0.02188 0.14386 D40 2.42937 -0.02275 0.00000 -0.16004 -0.15927 2.27010 D41 1.26979 0.00558 0.00000 -0.09068 -0.08944 1.18035 D42 -2.63487 0.00200 0.00000 0.12142 0.11887 -2.51601 D43 -0.32748 -0.00153 0.00000 -0.06215 -0.06228 -0.38977 Item Value Threshold Converged? Maximum Force 0.062897 0.000450 NO RMS Force 0.013354 0.000300 NO Maximum Displacement 0.219416 0.001800 NO RMS Displacement 0.067003 0.001200 NO Predicted change in Energy= 2.813309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.563628 1.054323 1.462316 2 6 0 -0.356592 1.559307 -0.441934 3 6 0 0.185635 0.638761 0.541070 4 1 0 0.235057 1.929334 -1.263433 5 1 0 -0.904582 2.333957 0.068943 6 6 0 0.184782 -0.722332 0.440409 7 1 0 0.204938 -1.247012 1.382814 8 6 0 -0.107179 -1.448372 -0.755339 9 1 0 -0.322047 -2.437869 -0.386512 10 1 0 -0.005374 -1.244627 -1.807901 11 6 0 -1.475792 0.703902 -1.654906 12 1 0 -2.121644 1.518710 -1.398992 13 1 0 -0.897968 0.739039 -2.556026 14 6 0 -1.779096 -0.791859 -1.224158 15 1 0 -2.727294 -1.010700 -0.774069 16 1 0 -1.838167 -1.778551 -1.638321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.174393 0.000000 3 C 1.079012 1.451796 0.000000 4 H 2.881548 1.077882 2.219066 0.000000 5 H 2.394702 1.077669 2.070064 1.799367 0.000000 6 C 2.084303 2.505492 1.364810 3.152291 3.265823 7 H 2.330477 3.394178 2.065198 4.134333 3.972484 8 C 3.410493 3.034232 2.474377 3.432811 3.952380 9 H 4.049443 3.997710 3.253276 4.489078 4.828780 10 H 4.037729 3.138672 3.016836 3.229285 4.139732 11 C 3.741538 1.858931 2.754431 2.140547 2.440290 12 H 3.951383 2.008237 3.140332 2.396044 2.073813 13 H 4.287510 2.331375 3.282721 2.090776 3.071525 14 C 4.014211 2.857162 3.003809 3.385742 3.493939 15 H 4.482846 3.512190 3.596591 4.202238 3.901241 16 H 4.838156 3.842877 3.832612 4.264647 4.549622 6 7 8 9 10 6 C 0.000000 7 H 1.078806 0.000000 8 C 1.429052 2.170175 0.000000 9 H 1.970721 2.196899 1.077638 0.000000 10 H 2.315998 3.197639 1.076923 1.882672 0.000000 11 C 3.030180 3.982293 2.704553 3.579201 2.445875 12 H 3.704762 4.560772 3.643616 4.462979 3.504545 13 H 3.505221 4.547006 2.941529 3.889887 2.300293 14 C 2.575351 3.307546 1.856369 2.352444 1.921417 15 H 3.168327 3.647735 2.656485 2.823513 2.921024 16 H 3.086915 3.685657 1.971039 2.073728 1.916497 11 12 13 14 15 11 C 0.000000 12 H 1.070760 0.000000 13 H 1.071043 1.855801 0.000000 14 C 1.585824 2.342357 2.212218 0.000000 15 H 2.298259 2.674932 3.095706 1.072172 0.000000 16 H 2.508817 3.318067 2.839792 1.071719 1.458449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.961249 -1.582695 -0.467061 2 6 0 -1.520285 0.464190 0.119284 3 6 0 -1.174454 -0.922415 -0.136532 4 1 0 -1.752878 0.820125 1.109758 5 1 0 -2.226345 0.791977 -0.625972 6 6 0 0.081993 -1.452003 -0.076675 7 1 0 0.236602 -2.324124 -0.692567 8 6 0 1.213453 -0.796241 0.499487 9 1 0 2.043009 -1.347903 0.088620 10 1 0 1.348273 -0.064628 1.278158 11 6 0 -0.027516 1.571618 0.089796 12 1 0 -0.657201 2.146190 -0.558195 13 1 0 0.071076 1.842084 1.121427 14 6 0 1.262091 0.809512 -0.430729 15 1 0 1.584584 0.982299 -1.438546 16 1 0 2.302433 0.688705 -0.203406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3311791 4.1575472 2.3911634 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5621969989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.001279 0.001480 0.011303 Ang= -1.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.464365726 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.010833602 0.004690833 0.012431880 2 6 -0.012057380 -0.041099822 -0.039071046 3 6 0.014646444 -0.019717343 0.004068260 4 1 0.015331451 0.011721187 0.004129210 5 1 -0.004707153 0.012906657 -0.000937010 6 6 0.023698072 0.051034351 0.001909845 7 1 0.012899069 -0.010386346 0.001947861 8 6 -0.082027206 0.010651133 0.028787467 9 1 0.004001594 -0.020398131 -0.022839865 10 1 0.040878073 -0.005120523 0.003037834 11 6 0.022852292 -0.040557041 0.055893328 12 1 -0.032206080 -0.006470286 -0.022685501 13 1 -0.001264881 0.008390814 -0.013483454 14 6 0.015818244 0.016051517 0.004524682 15 1 -0.008003557 0.023066342 0.047833509 16 1 0.000974621 0.005236660 -0.065547000 ------------------------------------------------------------------- Cartesian Forces: Max 0.082027206 RMS 0.026421516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049318212 RMS 0.013229440 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00507 0.00724 0.01731 0.01821 0.02084 Eigenvalues --- 0.02196 0.02506 0.03267 0.03508 0.04326 Eigenvalues --- 0.04581 0.05913 0.06142 0.06612 0.07337 Eigenvalues --- 0.07450 0.08538 0.09064 0.09291 0.10216 Eigenvalues --- 0.10805 0.11587 0.12373 0.15631 0.15965 Eigenvalues --- 0.18187 0.18742 0.21940 0.23632 0.36009 Eigenvalues --- 0.36011 0.36148 0.36155 0.36239 0.36241 Eigenvalues --- 0.37192 0.37230 0.37230 0.37230 0.38922 Eigenvalues --- 0.41544 0.475541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D36 D39 D33 D30 1 0.33767 0.31259 0.31030 -0.30160 -0.30013 D27 D43 D37 D40 D34 1 -0.28922 0.20331 0.17823 0.17595 -0.17054 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00385 0.00385 0.00943 0.00724 2 R2 0.03952 -0.03952 -0.00760 0.00507 3 R3 -0.00338 0.00338 -0.00880 0.01731 4 R4 -0.00310 0.00310 -0.00810 0.01821 5 R5 -0.14119 0.14119 0.01126 0.02084 6 R6 -0.02463 0.02463 0.00497 0.02196 7 R7 -0.00385 0.00385 0.00051 0.02506 8 R8 0.04157 -0.04157 0.01985 0.03267 9 R9 -0.00310 0.00310 0.00300 0.03508 10 R10 -0.00340 0.00340 0.00042 0.04326 11 R11 -0.14973 0.14973 0.01747 0.04581 12 R12 0.00001 -0.00001 -0.00119 0.05913 13 R13 0.00002 -0.00002 -0.01850 0.06142 14 R14 -0.00799 0.00799 -0.01213 0.06612 15 R15 0.00004 -0.00004 -0.02158 0.07337 16 R16 0.00003 -0.00003 -0.01504 0.07450 17 A1 -0.03710 0.03710 -0.00024 0.08538 18 A2 -0.02756 0.02756 0.00677 0.09064 19 A3 0.01303 -0.01303 -0.01418 0.09291 20 A4 -0.01747 0.01747 0.00331 0.10216 21 A5 0.09758 -0.09758 -0.00513 0.10805 22 A6 -0.00261 0.00261 0.00356 0.11587 23 A7 0.00534 -0.00534 -0.00743 0.12373 24 A8 0.01149 -0.01149 -0.00429 0.15631 25 A9 -0.01747 0.01747 0.00200 0.15965 26 A10 0.00322 -0.00322 -0.00316 0.18187 27 A11 -0.00670 0.00670 0.00420 0.18742 28 A12 0.00182 -0.00182 -0.00348 0.21940 29 A13 -0.01987 0.01987 -0.02461 0.23632 30 A14 -0.00314 0.00314 0.00563 0.36009 31 A15 -0.00455 0.00455 0.00085 0.36011 32 A16 0.00691 -0.00691 0.00437 0.36148 33 A17 0.00973 -0.00973 -0.00239 0.36155 34 A18 0.07524 -0.07524 0.00707 0.36239 35 A19 0.08099 -0.08099 0.00231 0.36241 36 A20 0.01845 -0.01845 0.01604 0.37192 37 A21 -0.00795 0.00795 0.00000 0.37230 38 A22 -0.01243 0.01243 -0.00001 0.37230 39 A23 -0.01887 0.01887 0.00466 0.37230 40 A24 -0.01412 0.01412 0.00235 0.38922 41 A25 -0.01641 0.01641 0.00745 0.41544 42 A26 0.16877 -0.16877 -0.01248 0.47554 43 A27 -0.02814 0.02814 0.000001000.00000 44 A28 0.01358 -0.01358 0.000001000.00000 45 A29 0.02759 -0.02759 0.000001000.00000 46 A30 -0.13910 0.13910 0.000001000.00000 47 D1 -0.25524 0.25524 0.000001000.00000 48 D2 -0.26496 0.26496 0.000001000.00000 49 D3 -0.15264 0.15264 0.000001000.00000 50 D4 -0.16236 0.16236 0.000001000.00000 51 D5 -0.13900 0.13900 0.000001000.00000 52 D6 -0.14872 0.14872 0.000001000.00000 53 D7 0.17064 -0.17064 0.000001000.00000 54 D8 0.17037 -0.17037 0.000001000.00000 55 D9 0.16073 -0.16073 0.000001000.00000 56 D10 0.18020 -0.18020 0.000001000.00000 57 D11 0.17993 -0.17993 0.000001000.00000 58 D12 0.17028 -0.17028 0.000001000.00000 59 D13 0.19868 -0.19868 0.000001000.00000 60 D14 0.19840 -0.19840 0.000001000.00000 61 D15 0.18876 -0.18876 0.000001000.00000 62 D16 0.05575 -0.05575 0.000001000.00000 63 D17 0.04781 -0.04781 0.000001000.00000 64 D18 0.06559 -0.06559 0.000001000.00000 65 D19 0.05765 -0.05765 0.000001000.00000 66 D20 -0.00186 0.00186 0.000001000.00000 67 D21 0.10245 -0.10245 0.000001000.00000 68 D22 0.00118 -0.00118 0.000001000.00000 69 D23 -0.01002 0.01002 0.000001000.00000 70 D24 0.09430 -0.09430 0.000001000.00000 71 D25 -0.00698 0.00698 0.000001000.00000 72 D26 0.04253 -0.04253 0.000001000.00000 73 D27 -0.20629 0.20629 0.000001000.00000 74 D28 0.06663 -0.06663 0.000001000.00000 75 D29 0.02275 -0.02275 0.000001000.00000 76 D30 -0.22608 0.22608 0.000001000.00000 77 D31 0.04685 -0.04685 0.000001000.00000 78 D32 0.03909 -0.03909 0.000001000.00000 79 D33 -0.20974 0.20974 0.000001000.00000 80 D34 0.06319 -0.06319 0.000001000.00000 81 D35 -0.13155 0.13155 0.000001000.00000 82 D36 0.15745 -0.15745 0.000001000.00000 83 D37 -0.07307 0.07307 0.000001000.00000 84 D38 -0.22045 0.22045 0.000001000.00000 85 D39 0.06855 -0.06855 0.000001000.00000 86 D40 -0.16196 0.16196 0.000001000.00000 87 D41 -0.12212 0.12212 0.000001000.00000 88 D42 0.16688 -0.16688 0.000001000.00000 89 D43 -0.06363 0.06363 0.000001000.00000 RFO step: Lambda0=1.372331683D-02 Lambda=-3.46750702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.05679464 RMS(Int)= 0.00470095 Iteration 2 RMS(Cart)= 0.00405361 RMS(Int)= 0.00184936 Iteration 3 RMS(Cart)= 0.00001847 RMS(Int)= 0.00184926 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00184926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03904 0.00863 0.00000 0.00244 0.00244 2.04147 R2 2.74350 0.01130 0.00000 0.03480 0.03515 2.77865 R3 2.03690 0.00929 0.00000 0.00348 0.00348 2.04038 R4 2.03650 0.01123 0.00000 0.00451 0.00451 2.04101 R5 3.51287 -0.01442 0.00000 -0.13183 -0.13186 3.38101 R6 2.57912 -0.02014 0.00000 -0.02461 -0.02434 2.55478 R7 2.03865 0.00699 0.00000 0.00153 0.00153 2.04018 R8 2.70052 0.01912 0.00000 0.03938 0.03922 2.73974 R9 2.03644 0.01011 0.00000 0.00372 0.00372 2.04016 R10 2.03509 -0.00008 0.00000 -0.00204 -0.00204 2.03305 R11 3.50803 -0.00078 0.00000 -0.11374 -0.11364 3.39439 R12 2.02344 0.00908 0.00000 0.00544 0.00544 2.02888 R13 2.02398 0.01094 0.00000 0.00634 0.00634 2.03032 R14 2.99677 -0.04932 0.00000 -0.04546 -0.04595 2.95082 R15 2.02611 0.02245 0.00000 0.01297 0.01297 2.03909 R16 2.02526 0.02046 0.00000 0.01225 0.01225 2.03751 A1 2.12787 -0.00270 0.00000 -0.03157 -0.03563 2.09225 A2 1.90151 -0.00275 0.00000 -0.02480 -0.02478 1.87674 A3 1.95509 0.00760 0.00000 0.01997 0.01943 1.97451 A4 1.97539 -0.00351 0.00000 -0.02278 -0.02454 1.95086 A5 1.56193 0.01116 0.00000 0.09640 0.09737 1.65930 A6 1.91129 -0.00776 0.00000 -0.01376 -0.01364 1.89765 A7 2.05413 0.00212 0.00000 0.00513 0.00564 2.05977 A8 2.03451 0.00701 0.00000 0.01542 0.01589 2.05040 A9 2.19220 -0.00964 0.00000 -0.02245 -0.02374 2.16846 A10 2.00489 0.00876 0.00000 0.01377 0.01547 2.02036 A11 2.17550 -0.00621 0.00000 -0.01295 -0.01573 2.15977 A12 2.08021 -0.00293 0.00000 -0.00252 -0.00138 2.07883 A13 1.79349 0.01802 0.00000 0.02357 0.02235 1.81584 A14 2.34953 -0.01530 0.00000 -0.03744 -0.04318 2.30635 A15 1.78815 0.00284 0.00000 0.01033 0.01183 1.79998 A16 2.12596 -0.00722 0.00000 -0.01124 -0.01578 2.11018 A17 1.80451 0.00111 0.00000 0.01838 0.01703 1.82154 A18 1.34015 0.01443 0.00000 0.08974 0.09252 1.43268 A19 1.42734 0.01380 0.00000 0.10063 0.10203 1.52937 A20 1.78143 0.00090 0.00000 0.02141 0.02247 1.80390 A21 1.95189 0.00450 0.00000 0.00526 0.00391 1.95580 A22 2.09616 -0.00211 0.00000 -0.02198 -0.02690 2.06926 A23 2.13822 -0.00698 0.00000 -0.03236 -0.03628 2.10195 A24 1.94191 -0.00066 0.00000 -0.00999 -0.01064 1.93127 A25 1.80278 0.00259 0.00000 -0.00817 -0.00928 1.79350 A26 2.23737 -0.01055 0.00000 0.08803 0.08543 2.32280 A27 1.39148 0.00896 0.00000 0.01994 0.02184 1.41332 A28 2.06654 0.00503 0.00000 0.00758 -0.00039 2.06615 A29 2.45585 -0.03750 0.00000 -0.05765 -0.05792 2.39794 A30 1.49629 0.02034 0.00000 -0.04425 -0.04480 1.45149 D1 1.67811 -0.00633 0.00000 -0.18990 -0.18869 1.48942 D2 -1.53991 -0.01425 0.00000 -0.21998 -0.21748 -1.75739 D3 -0.67397 0.00566 0.00000 -0.08819 -0.08913 -0.76309 D4 2.39120 -0.00225 0.00000 -0.11826 -0.11791 2.27328 D5 -2.79126 0.01238 0.00000 -0.06690 -0.06745 -2.85871 D6 0.27390 0.00446 0.00000 -0.09698 -0.09623 0.17767 D7 2.28291 -0.00851 0.00000 0.10263 0.10228 2.38519 D8 -1.92048 -0.00844 0.00000 0.09567 0.09616 -1.82432 D9 0.15689 -0.00660 0.00000 0.09874 0.09866 0.25555 D10 -1.82694 -0.00407 0.00000 0.11961 0.12058 -1.70635 D11 0.25286 -0.00400 0.00000 0.11265 0.11446 0.36732 D12 2.33023 -0.00216 0.00000 0.11572 0.11696 2.44719 D13 0.17125 -0.00471 0.00000 0.13025 0.13031 0.30157 D14 2.25105 -0.00464 0.00000 0.12328 0.12419 2.37524 D15 -1.95477 -0.00280 0.00000 0.12635 0.12669 -1.82808 D16 0.38123 -0.00653 0.00000 0.00996 0.00948 0.39071 D17 -2.99000 -0.00859 0.00000 0.00143 0.00160 -2.98840 D18 -2.68470 0.00149 0.00000 0.04012 0.03852 -2.64619 D19 0.22725 -0.00057 0.00000 0.03158 0.03063 0.25788 D20 -2.83535 -0.00500 0.00000 -0.01608 -0.01701 -2.85236 D21 0.49258 0.02384 0.00000 0.14606 0.14384 0.63643 D22 -0.96700 0.00247 0.00000 0.01378 0.01219 -0.95482 D23 0.06743 -0.00576 0.00000 -0.02307 -0.02319 0.04424 D24 -2.88782 0.02308 0.00000 0.13906 0.13766 -2.75016 D25 1.93578 0.00171 0.00000 0.00679 0.00601 1.94179 D26 1.20426 0.00161 0.00000 0.01712 0.01731 1.22157 D27 -1.30687 0.00311 0.00000 -0.11428 -0.11647 -1.42334 D28 -2.63648 -0.03557 0.00000 -0.03909 -0.03875 -2.67523 D29 3.06414 0.02214 0.00000 0.05114 0.05069 3.11483 D30 0.55301 0.02363 0.00000 -0.08025 -0.08309 0.46992 D31 -0.77660 -0.01505 0.00000 -0.00507 -0.00537 -0.78197 D32 -1.12391 0.01651 0.00000 0.04953 0.04958 -1.07433 D33 2.64815 0.01801 0.00000 -0.08187 -0.08421 2.56395 D34 1.31854 -0.02067 0.00000 -0.00668 -0.00648 1.31206 D35 -0.79937 0.00431 0.00000 -0.07500 -0.07409 -0.87345 D36 1.78746 -0.00379 0.00000 0.07694 0.07401 1.86147 D37 -2.36948 -0.00433 0.00000 -0.08328 -0.08346 -2.45294 D38 -2.44296 -0.01307 0.00000 -0.19158 -0.18861 -2.63158 D39 0.14386 -0.02117 0.00000 -0.03964 -0.04051 0.10335 D40 2.27010 -0.02171 0.00000 -0.19986 -0.19798 2.07212 D41 1.18035 0.00771 0.00000 -0.05153 -0.05054 1.12982 D42 -2.51601 -0.00040 0.00000 0.10041 0.09756 -2.41844 D43 -0.38977 -0.00094 0.00000 -0.05981 -0.05990 -0.44967 Item Value Threshold Converged? Maximum Force 0.049318 0.000450 NO RMS Force 0.013229 0.000300 NO Maximum Displacement 0.193245 0.001800 NO RMS Displacement 0.058135 0.001200 NO Predicted change in Energy=-2.385379D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.649229 1.069511 1.425243 2 6 0 -0.389113 1.537975 -0.451930 3 6 0 0.228417 0.634692 0.530313 4 1 0 0.223679 2.020654 -1.198463 5 1 0 -0.990769 2.249735 0.093902 6 6 0 0.202466 -0.714289 0.444905 7 1 0 0.244822 -1.244770 1.384250 8 6 0 -0.158092 -1.438310 -0.758312 9 1 0 -0.365782 -2.438741 -0.409666 10 1 0 0.024762 -1.243137 -1.800385 11 6 0 -1.432976 0.687381 -1.630025 12 1 0 -2.146976 1.478786 -1.501253 13 1 0 -0.837594 0.673213 -2.524260 14 6 0 -1.771900 -0.766114 -1.170910 15 1 0 -2.769242 -0.971890 -0.814136 16 1 0 -1.872625 -1.738685 -1.625313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.195767 0.000000 3 C 1.080301 1.470396 0.000000 4 H 2.823047 1.079723 2.215756 0.000000 5 H 2.419709 1.080058 2.070081 1.788175 0.000000 6 C 2.083891 2.495390 1.351931 3.190771 3.214413 7 H 2.349707 3.393685 2.064426 4.163393 3.924697 8 C 3.421819 3.000919 2.471291 3.507693 3.875732 9 H 4.087172 3.977009 3.268428 4.566822 4.756679 10 H 4.017832 3.118365 2.999977 3.324786 4.101192 11 C 3.717024 1.789153 2.725814 2.169877 2.368211 12 H 4.068248 2.048088 3.237630 2.450573 2.115583 13 H 4.238663 2.289869 3.235472 2.167864 3.060009 14 C 3.996423 2.781700 2.976186 3.427706 3.362329 15 H 4.568159 3.477877 3.657131 4.249776 3.790299 16 H 4.853000 3.783403 3.833278 4.325427 4.431802 6 7 8 9 10 6 C 0.000000 7 H 1.079617 0.000000 8 C 1.449807 2.188692 0.000000 9 H 2.006722 2.239764 1.079607 0.000000 10 H 2.313565 3.192229 1.075845 1.875125 0.000000 11 C 2.990767 3.953994 2.627504 3.521479 2.425061 12 H 3.757258 4.632988 3.607918 4.439733 3.494966 13 H 3.438434 4.486283 2.835282 3.791882 2.222622 14 C 2.551796 3.290155 1.796235 2.313944 1.962596 15 H 3.237683 3.740581 2.653067 2.844620 2.975352 16 H 3.105027 3.712816 1.944618 2.058749 1.968831 11 12 13 14 15 11 C 0.000000 12 H 1.073639 0.000000 13 H 1.074400 1.846611 0.000000 14 C 1.561507 2.299866 2.185440 0.000000 15 H 2.281329 2.620145 3.059764 1.079038 0.000000 16 H 2.465586 3.231529 2.774284 1.078203 1.431749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.134903 -1.379032 -0.411138 2 6 0 -1.427718 0.638121 0.091228 3 6 0 -1.266256 -0.808625 -0.115948 4 1 0 -1.766082 1.010180 1.046678 5 1 0 -2.028061 1.018222 -0.722183 6 6 0 -0.079655 -1.455190 -0.075344 7 1 0 -0.011122 -2.348269 -0.678077 8 6 0 1.132777 -0.879646 0.473016 9 1 0 1.919859 -1.509039 0.085825 10 1 0 1.307783 -0.228908 1.311679 11 6 0 0.127586 1.522044 0.119109 12 1 0 -0.337407 2.269604 -0.495413 13 1 0 0.274391 1.733191 1.162278 14 6 0 1.302945 0.658571 -0.438790 15 1 0 1.696464 0.897252 -1.414749 16 1 0 2.341004 0.485148 -0.204525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4283156 4.2329752 2.4386574 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1162139050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998659 -0.001796 0.001469 0.051725 Ang= -5.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.488088378 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.009669037 0.004714106 0.011399707 2 6 -0.013971975 -0.041626068 -0.038171485 3 6 0.010448364 -0.010992413 0.001163353 4 1 0.011984590 0.011195767 0.003039950 5 1 -0.004733584 0.011675511 0.000247098 6 6 0.022057694 0.035744568 -0.001753374 7 1 0.014270743 -0.010339529 0.001309277 8 6 -0.084068443 0.015846256 0.039730576 9 1 0.004974754 -0.017065309 -0.020008696 10 1 0.036225999 -0.005823648 0.002420254 11 6 0.023868337 -0.019500778 0.053893694 12 1 -0.025465208 -0.006468487 -0.022214599 13 1 -0.001263378 0.007921219 -0.013512181 14 6 0.018447935 -0.006406256 -0.003916109 15 1 -0.005430670 0.022926112 0.052683941 16 1 0.002323880 0.008198950 -0.066311406 ------------------------------------------------------------------- Cartesian Forces: Max 0.084068443 RMS 0.025342076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038175513 RMS 0.012249124 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00511 0.01081 0.01722 0.01811 0.01946 Eigenvalues --- 0.02193 0.02682 0.03475 0.03787 0.04285 Eigenvalues --- 0.04811 0.05997 0.06086 0.06645 0.07432 Eigenvalues --- 0.07590 0.08666 0.08959 0.09189 0.10339 Eigenvalues --- 0.10932 0.11784 0.13197 0.15586 0.15929 Eigenvalues --- 0.17896 0.18476 0.21997 0.23624 0.36010 Eigenvalues --- 0.36011 0.36148 0.36157 0.36240 0.36242 Eigenvalues --- 0.37192 0.37230 0.37230 0.37237 0.38904 Eigenvalues --- 0.41602 0.475671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D39 D36 D33 D30 1 0.33178 0.31623 0.31221 -0.31096 -0.30424 D27 D43 D40 D37 D41 1 -0.29134 0.21916 0.20361 0.19960 0.15329 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00389 0.00389 0.01342 0.01081 2 R2 0.03825 -0.03825 -0.01033 0.00511 3 R3 -0.00346 0.00346 -0.01419 0.01722 4 R4 -0.00326 0.00326 -0.01127 0.01811 5 R5 -0.13384 0.13384 0.00850 0.01946 6 R6 -0.01991 0.01991 0.00014 0.02193 7 R7 -0.00385 0.00385 -0.00080 0.02682 8 R8 0.04177 -0.04177 0.01651 0.03475 9 R9 -0.00323 0.00323 -0.01097 0.03787 10 R10 -0.00321 0.00321 -0.00609 0.04285 11 R11 -0.14467 0.14467 0.01265 0.04811 12 R12 -0.00024 0.00024 0.00178 0.05997 13 R13 -0.00029 0.00029 -0.02353 0.06086 14 R14 -0.00646 0.00646 -0.01539 0.06645 15 R15 -0.00059 0.00059 0.01661 0.07432 16 R16 -0.00054 0.00054 -0.01034 0.07590 17 A1 -0.04222 0.04222 -0.00107 0.08666 18 A2 -0.02168 0.02168 -0.00882 0.08959 19 A3 0.00632 -0.00632 -0.01045 0.09189 20 A4 -0.01865 0.01865 0.00050 0.10339 21 A5 0.09081 -0.09081 -0.00710 0.10932 22 A6 -0.00124 0.00124 0.00305 0.11784 23 A7 0.00729 -0.00729 -0.00625 0.13197 24 A8 0.01305 -0.01305 -0.00343 0.15586 25 A9 -0.02090 0.02090 -0.00225 0.15929 26 A10 0.00586 -0.00586 -0.00534 0.17896 27 A11 -0.00855 0.00855 0.00242 0.18476 28 A12 0.00307 -0.00307 -0.00301 0.21997 29 A13 -0.01158 0.01158 -0.01611 0.23624 30 A14 -0.01978 0.01978 0.00472 0.36010 31 A15 -0.00412 0.00412 0.00214 0.36011 32 A16 -0.00335 0.00335 0.00508 0.36148 33 A17 0.01774 -0.01774 -0.00154 0.36157 34 A18 0.07968 -0.07968 0.00539 0.36240 35 A19 0.08366 -0.08366 0.00370 0.36242 36 A20 0.01867 -0.01867 0.01435 0.37192 37 A21 -0.00795 0.00795 0.00138 0.37230 38 A22 -0.02034 0.02034 0.00000 0.37230 39 A23 -0.02636 0.02636 0.00475 0.37237 40 A24 -0.01327 0.01327 0.00237 0.38904 41 A25 -0.01977 0.01977 0.00556 0.41602 42 A26 0.15537 -0.15537 -0.00683 0.47567 43 A27 -0.03143 0.03143 0.000001000.00000 44 A28 -0.00265 0.00265 0.000001000.00000 45 A29 0.02309 -0.02309 0.000001000.00000 46 A30 -0.13787 0.13787 0.000001000.00000 47 D1 -0.23958 0.23958 0.000001000.00000 48 D2 -0.24511 0.24511 0.000001000.00000 49 D3 -0.15414 0.15414 0.000001000.00000 50 D4 -0.15967 0.15967 0.000001000.00000 51 D5 -0.14180 0.14180 0.000001000.00000 52 D6 -0.14733 0.14733 0.000001000.00000 53 D7 0.16517 -0.16517 0.000001000.00000 54 D8 0.16651 -0.16651 0.000001000.00000 55 D9 0.15793 -0.15793 0.000001000.00000 56 D10 0.17212 -0.17212 0.000001000.00000 57 D11 0.17346 -0.17346 0.000001000.00000 58 D12 0.16487 -0.16487 0.000001000.00000 59 D13 0.18928 -0.18928 0.000001000.00000 60 D14 0.19062 -0.19062 0.000001000.00000 61 D15 0.18204 -0.18204 0.000001000.00000 62 D16 0.04996 -0.04996 0.000001000.00000 63 D17 0.05233 -0.05233 0.000001000.00000 64 D18 0.05577 -0.05577 0.000001000.00000 65 D19 0.05814 -0.05814 0.000001000.00000 66 D20 -0.01811 0.01811 0.000001000.00000 67 D21 0.09643 -0.09643 0.000001000.00000 68 D22 -0.00415 0.00415 0.000001000.00000 69 D23 -0.01538 0.01538 0.000001000.00000 70 D24 0.09916 -0.09916 0.000001000.00000 71 D25 -0.00142 0.00142 0.000001000.00000 72 D26 0.03775 -0.03775 0.000001000.00000 73 D27 -0.25027 0.25027 0.000001000.00000 74 D28 0.05617 -0.05617 0.000001000.00000 75 D29 0.02965 -0.02965 0.000001000.00000 76 D30 -0.25837 0.25837 0.000001000.00000 77 D31 0.04806 -0.04806 0.000001000.00000 78 D32 0.04314 -0.04314 0.000001000.00000 79 D33 -0.24489 0.24489 0.000001000.00000 80 D34 0.06155 -0.06155 0.000001000.00000 81 D35 -0.12757 0.12757 0.000001000.00000 82 D36 0.16450 -0.16450 0.000001000.00000 83 D37 -0.06446 0.06446 0.000001000.00000 84 D38 -0.21487 0.21487 0.000001000.00000 85 D39 0.07720 -0.07720 0.000001000.00000 86 D40 -0.15176 0.15176 0.000001000.00000 87 D41 -0.11752 0.11752 0.000001000.00000 88 D42 0.17455 -0.17455 0.000001000.00000 89 D43 -0.05441 0.05441 0.000001000.00000 RFO step: Lambda0=1.986902686D-02 Lambda=-3.44585107D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.05723351 RMS(Int)= 0.00426988 Iteration 2 RMS(Cart)= 0.00370060 RMS(Int)= 0.00184177 Iteration 3 RMS(Cart)= 0.00001459 RMS(Int)= 0.00184171 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00184171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04147 0.00757 0.00000 0.00157 0.00157 2.04304 R2 2.77865 0.00974 0.00000 0.03284 0.03312 2.81176 R3 2.04038 0.00971 0.00000 0.00347 0.00347 2.04386 R4 2.04101 0.01045 0.00000 0.00388 0.00388 2.04490 R5 3.38101 -0.02146 0.00000 -0.14032 -0.14022 3.24079 R6 2.55478 -0.01041 0.00000 -0.01716 -0.01707 2.53771 R7 2.04018 0.00678 0.00000 0.00134 0.00134 2.04152 R8 2.73974 0.01272 0.00000 0.03592 0.03552 2.77526 R9 2.04016 0.00840 0.00000 0.00238 0.00238 2.04254 R10 2.03305 0.00276 0.00000 0.00009 0.00009 2.03314 R11 3.39439 -0.00698 0.00000 -0.12387 -0.12351 3.27089 R12 2.02888 0.00951 0.00000 0.00567 0.00567 2.03455 R13 2.03032 0.01044 0.00000 0.00601 0.00601 2.03633 R14 2.95082 -0.03184 0.00000 -0.02802 -0.02851 2.92231 R15 2.03909 0.01807 0.00000 0.00918 0.00918 2.04827 R16 2.03751 0.02033 0.00000 0.01174 0.01174 2.04925 A1 2.09225 -0.00324 0.00000 -0.03496 -0.03780 2.05445 A2 1.87674 -0.00338 0.00000 -0.02196 -0.02188 1.85485 A3 1.97451 0.00885 0.00000 0.01678 0.01607 1.99059 A4 1.95086 -0.00280 0.00000 -0.02346 -0.02497 1.92588 A5 1.65930 0.00729 0.00000 0.08531 0.08614 1.74544 A6 1.89765 -0.00587 0.00000 -0.01006 -0.00986 1.88778 A7 2.05977 0.00072 0.00000 0.00390 0.00443 2.06420 A8 2.05040 0.00565 0.00000 0.01458 0.01501 2.06542 A9 2.16846 -0.00699 0.00000 -0.02067 -0.02180 2.14666 A10 2.02036 0.00938 0.00000 0.01571 0.01754 2.03790 A11 2.15977 -0.00815 0.00000 -0.01550 -0.01839 2.14138 A12 2.07883 -0.00161 0.00000 -0.00038 0.00077 2.07961 A13 1.81584 0.01562 0.00000 0.02254 0.02092 1.83676 A14 2.30635 -0.01766 0.00000 -0.05403 -0.05957 2.24678 A15 1.79998 0.00574 0.00000 0.01489 0.01655 1.81653 A16 2.11018 -0.00635 0.00000 -0.01752 -0.02270 2.08748 A17 1.82154 0.00262 0.00000 0.02676 0.02509 1.84663 A18 1.43268 0.01186 0.00000 0.08692 0.09011 1.52279 A19 1.52937 0.01275 0.00000 0.09369 0.09483 1.62420 A20 1.80390 0.00158 0.00000 0.02241 0.02350 1.82740 A21 1.95580 0.00276 0.00000 0.00389 0.00234 1.95815 A22 2.06926 -0.00357 0.00000 -0.03053 -0.03486 2.03440 A23 2.10195 -0.00734 0.00000 -0.03683 -0.03964 2.06231 A24 1.93127 -0.00016 0.00000 -0.00980 -0.01023 1.92104 A25 1.79350 0.00368 0.00000 -0.00578 -0.00653 1.78697 A26 2.32280 -0.01408 0.00000 0.07233 0.06944 2.39224 A27 1.41332 0.01022 0.00000 0.02202 0.02397 1.43729 A28 2.06615 0.00660 0.00000 -0.00174 -0.00926 2.05689 A29 2.39794 -0.03818 0.00000 -0.06506 -0.06535 2.33259 A30 1.45149 0.01744 0.00000 -0.04562 -0.04644 1.40506 D1 1.48942 -0.00542 0.00000 -0.18189 -0.18091 1.30851 D2 -1.75739 -0.01223 0.00000 -0.20618 -0.20394 -1.96132 D3 -0.76309 0.00483 0.00000 -0.09556 -0.09655 -0.85964 D4 2.27328 -0.00198 0.00000 -0.11984 -0.11958 2.15370 D5 -2.85871 0.00902 0.00000 -0.07843 -0.07912 -2.93783 D6 0.17767 0.00221 0.00000 -0.10271 -0.10215 0.07552 D7 2.38519 -0.00717 0.00000 0.10329 0.10296 2.48815 D8 -1.82432 -0.00756 0.00000 0.09693 0.09732 -1.72700 D9 0.25555 -0.00543 0.00000 0.10059 0.10054 0.35609 D10 -1.70635 -0.00298 0.00000 0.11978 0.12043 -1.58592 D11 0.36732 -0.00337 0.00000 0.11342 0.11480 0.48211 D12 2.44719 -0.00125 0.00000 0.11708 0.11801 2.56520 D13 0.30157 -0.00450 0.00000 0.12717 0.12718 0.42874 D14 2.37524 -0.00489 0.00000 0.12080 0.12154 2.49678 D15 -1.82808 -0.00276 0.00000 0.12446 0.12475 -1.70333 D16 0.39071 -0.00717 0.00000 0.00589 0.00521 0.39592 D17 -2.98840 -0.00904 0.00000 0.00539 0.00533 -2.98307 D18 -2.64619 -0.00013 0.00000 0.03063 0.02884 -2.61735 D19 0.25788 -0.00200 0.00000 0.03013 0.02897 0.28685 D20 -2.85236 -0.00533 0.00000 -0.02384 -0.02451 -2.87687 D21 0.63643 0.02169 0.00000 0.13690 0.13402 0.77045 D22 -0.95482 0.00465 0.00000 0.01770 0.01630 -0.93852 D23 0.04424 -0.00590 0.00000 -0.02241 -0.02233 0.02191 D24 -2.75016 0.02112 0.00000 0.13833 0.13620 -2.61396 D25 1.94179 0.00408 0.00000 0.01913 0.01847 1.96026 D26 1.22157 -0.00053 0.00000 0.00616 0.00626 1.22783 D27 -1.42334 0.00460 0.00000 -0.13478 -0.13710 -1.56044 D28 -2.67523 -0.03798 0.00000 -0.05705 -0.05676 -2.73198 D29 3.11483 0.01928 0.00000 0.04464 0.04416 -3.12419 D30 0.46992 0.02441 0.00000 -0.09629 -0.09920 0.37072 D31 -0.78197 -0.01818 0.00000 -0.01856 -0.01886 -0.80083 D32 -1.07433 0.01525 0.00000 0.04495 0.04499 -1.02934 D33 2.56395 0.02038 0.00000 -0.09598 -0.09837 2.46558 D34 1.31206 -0.02221 0.00000 -0.01825 -0.01803 1.29403 D35 -0.87345 0.00559 0.00000 -0.07053 -0.06948 -0.94293 D36 1.86147 -0.00570 0.00000 0.07100 0.06735 1.92883 D37 -2.45294 -0.00471 0.00000 -0.08182 -0.08193 -2.53487 D38 -2.63158 -0.00866 0.00000 -0.17310 -0.16989 -2.80147 D39 0.10335 -0.01995 0.00000 -0.03157 -0.03306 0.07029 D40 2.07212 -0.01896 0.00000 -0.18439 -0.18235 1.88977 D41 1.12982 0.00910 0.00000 -0.04658 -0.04540 1.08441 D42 -2.41844 -0.00219 0.00000 0.09495 0.09143 -2.32701 D43 -0.44967 -0.00120 0.00000 -0.05787 -0.05786 -0.50753 Item Value Threshold Converged? Maximum Force 0.038176 0.000450 NO RMS Force 0.012249 0.000300 NO Maximum Displacement 0.182946 0.001800 NO RMS Displacement 0.058240 0.001200 NO Predicted change in Energy=-2.074802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.737619 1.087359 1.374558 2 6 0 -0.423951 1.516955 -0.461944 3 6 0 0.269086 0.632147 0.513106 4 1 0 0.189007 2.105619 -1.130923 5 1 0 -1.071346 2.160383 0.119306 6 6 0 0.217211 -0.708243 0.449583 7 1 0 0.290358 -1.242810 1.385525 8 6 0 -0.217054 -1.429108 -0.753979 9 1 0 -0.413923 -2.439508 -0.424424 10 1 0 0.049270 -1.247219 -1.780396 11 6 0 -1.389791 0.677595 -1.603738 12 1 0 -2.155913 1.434018 -1.598063 13 1 0 -0.777737 0.618279 -2.488640 14 6 0 -1.763319 -0.743166 -1.120702 15 1 0 -2.797970 -0.933613 -0.859827 16 1 0 -1.903242 -1.692678 -1.625482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.215070 0.000000 3 C 1.081129 1.487921 0.000000 4 H 2.759577 1.081562 2.209155 0.000000 5 H 2.449365 1.082113 2.070589 1.776108 0.000000 6 C 2.085807 2.488669 1.342896 3.227478 3.162036 7 H 2.372731 3.397011 2.068099 4.189840 3.878050 8 C 3.431425 2.967723 2.467916 3.577886 3.791686 9 H 4.123248 3.956653 3.283371 4.639056 4.678337 10 H 3.984698 3.098857 2.973296 3.418021 4.059113 11 C 3.682938 1.714954 2.689790 2.180690 2.295418 12 H 4.162833 2.073003 3.313707 2.483529 2.157139 13 H 4.176199 2.245057 3.179074 2.233868 3.043956 14 C 3.978924 2.708508 2.948132 3.453586 3.232188 15 H 4.645126 3.435048 3.707206 4.269947 3.675968 16 H 4.868572 3.720735 3.833716 4.364534 4.310732 6 7 8 9 10 6 C 0.000000 7 H 1.080324 0.000000 8 C 1.468603 2.206728 0.000000 9 H 2.039484 2.281231 1.080865 0.000000 10 H 2.300328 3.175091 1.075893 1.864071 0.000000 11 C 2.952817 3.930210 2.556483 3.472669 2.409775 12 H 3.796558 4.695897 3.559375 4.406377 3.476364 13 H 3.373831 4.428728 2.741389 3.707210 2.160007 14 C 2.527748 3.278477 1.730878 2.276675 1.993676 15 H 3.294944 3.830793 2.630180 2.853239 3.008749 16 H 3.125912 3.752389 1.916303 2.053866 2.008665 11 12 13 14 15 11 C 0.000000 12 H 1.076638 0.000000 13 H 1.077581 1.832465 0.000000 14 C 1.546418 2.263213 2.167062 0.000000 15 H 2.265472 2.561816 3.023697 1.083895 0.000000 16 H 2.425345 3.137008 2.711518 1.084414 1.401051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.262889 -1.196011 -0.344770 2 6 0 -1.330748 0.771920 0.061306 3 6 0 -1.331731 -0.708034 -0.092453 4 1 0 -1.767883 1.184442 0.960480 5 1 0 -1.827594 1.168142 -0.814549 6 6 0 -0.209865 -1.445904 -0.074154 7 1 0 -0.216569 -2.355897 -0.656365 8 6 0 1.067413 -0.934817 0.439797 9 1 0 1.815690 -1.626970 0.080249 10 1 0 1.254337 -0.367648 1.334741 11 6 0 0.235710 1.464744 0.146568 12 1 0 -0.053665 2.331367 -0.422972 13 1 0 0.410846 1.616218 1.198976 14 6 0 1.319618 0.532527 -0.442945 15 1 0 1.789570 0.827718 -1.373985 16 1 0 2.355775 0.336027 -0.190516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5300233 4.3179416 2.4858449 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8464349172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999129 -0.001507 0.001933 0.041667 Ang= -4.78 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.507616821 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008596293 0.004946773 0.010537151 2 6 -0.011279663 -0.038624743 -0.032251090 3 6 0.005732241 -0.004333577 -0.001910936 4 1 0.008755886 0.010162580 0.001539371 5 1 -0.004686232 0.010583639 0.001883538 6 6 0.019681340 0.022881801 -0.004392968 7 1 0.015295887 -0.009928494 0.000688100 8 6 -0.079780235 0.018612259 0.049405454 9 1 0.005387307 -0.014658613 -0.016803595 10 1 0.031223480 -0.006563949 0.002281748 11 6 0.019784020 -0.005544105 0.045337408 12 1 -0.018949937 -0.005400171 -0.020010760 13 1 -0.000859133 0.006845943 -0.013294964 14 6 0.019122019 -0.021126869 -0.014872484 15 1 -0.004948844 0.021695746 0.057944350 16 1 0.004118157 0.010451780 -0.066080324 ------------------------------------------------------------------- Cartesian Forces: Max 0.079780235 RMS 0.024185945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039035366 RMS 0.011520547 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00500 0.01336 0.01665 0.01781 0.01882 Eigenvalues --- 0.02196 0.02836 0.03740 0.04033 0.04359 Eigenvalues --- 0.05233 0.05946 0.06045 0.06651 0.07585 Eigenvalues --- 0.07936 0.08561 0.08962 0.09302 0.10548 Eigenvalues --- 0.11135 0.11963 0.14194 0.15560 0.15890 Eigenvalues --- 0.17558 0.18257 0.22023 0.23613 0.36010 Eigenvalues --- 0.36011 0.36151 0.36157 0.36239 0.36242 Eigenvalues --- 0.37188 0.37230 0.37232 0.37239 0.38886 Eigenvalues --- 0.41681 0.476001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D39 D33 D36 D30 1 0.32135 0.31309 -0.30887 0.30422 -0.29983 D27 D43 D40 D37 D8 1 -0.28603 0.22455 0.21629 0.20742 -0.14288 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00426 0.00426 0.02138 0.01336 2 R2 0.03572 -0.03572 -0.01187 0.00500 3 R3 -0.00401 0.00401 -0.01805 0.01665 4 R4 -0.00391 0.00391 -0.00620 0.01781 5 R5 -0.12071 0.12071 -0.00215 0.01882 6 R6 -0.01539 0.01539 -0.00134 0.02196 7 R7 -0.00414 0.00414 0.00056 0.02836 8 R8 0.03999 -0.03999 -0.00851 0.03740 9 R9 -0.00372 0.00372 -0.01484 0.04033 10 R10 -0.00316 0.00316 0.00277 0.04359 11 R11 -0.13503 0.13503 0.00789 0.05233 12 R12 -0.00100 0.00100 -0.02263 0.05946 13 R13 -0.00114 0.00114 -0.00559 0.06045 14 R14 -0.00244 0.00244 -0.01829 0.06651 15 R15 -0.00208 0.00208 0.01389 0.07585 16 R16 -0.00216 0.00216 -0.00923 0.07936 17 A1 -0.04312 0.04312 -0.00194 0.08561 18 A2 -0.01460 0.01460 -0.01302 0.08962 19 A3 -0.00137 0.00137 -0.00485 0.09302 20 A4 -0.01767 0.01767 -0.00176 0.10548 21 A5 0.08088 -0.08088 -0.00899 0.11135 22 A6 0.00063 -0.00063 0.00153 0.11963 23 A7 0.00938 -0.00938 -0.00596 0.14194 24 A8 0.01399 -0.01399 -0.00235 0.15560 25 A9 -0.02340 0.02340 -0.00281 0.15890 26 A10 0.00814 -0.00814 -0.00746 0.17558 27 A11 -0.01045 0.01045 0.00198 0.18257 28 A12 0.00479 -0.00479 -0.00233 0.22023 29 A13 -0.00713 0.00713 -0.00948 0.23613 30 A14 -0.03256 0.03256 0.00435 0.36010 31 A15 -0.00333 0.00333 0.00203 0.36011 32 A16 -0.01406 0.01406 0.00564 0.36151 33 A17 0.02250 -0.02250 -0.00098 0.36157 34 A18 0.08115 -0.08115 0.00511 0.36239 35 A19 0.08088 -0.08088 0.00301 0.36242 36 A20 0.01777 -0.01777 0.01395 0.37188 37 A21 -0.00801 0.00801 0.00083 0.37230 38 A22 -0.02558 0.02558 -0.00055 0.37232 39 A23 -0.03059 0.03059 0.00289 0.37239 40 A24 -0.01206 0.01206 0.00209 0.38886 41 A25 -0.02515 0.02515 0.00414 0.41681 42 A26 0.14545 -0.14545 -0.00232 0.47600 43 A27 -0.03778 0.03778 0.000001000.00000 44 A28 -0.02414 0.02414 0.000001000.00000 45 A29 0.02580 -0.02580 0.000001000.00000 46 A30 -0.13641 0.13641 0.000001000.00000 47 D1 -0.22068 0.22068 0.000001000.00000 48 D2 -0.21988 0.21988 0.000001000.00000 49 D3 -0.15429 0.15429 0.000001000.00000 50 D4 -0.15349 0.15349 0.000001000.00000 51 D5 -0.14444 0.14444 0.000001000.00000 52 D6 -0.14364 0.14364 0.000001000.00000 53 D7 0.15928 -0.15928 0.000001000.00000 54 D8 0.16244 -0.16244 0.000001000.00000 55 D9 0.15461 -0.15461 0.000001000.00000 56 D10 0.16121 -0.16121 0.000001000.00000 57 D11 0.16436 -0.16436 0.000001000.00000 58 D12 0.15653 -0.15653 0.000001000.00000 59 D13 0.17798 -0.17798 0.000001000.00000 60 D14 0.18114 -0.18114 0.000001000.00000 61 D15 0.17331 -0.17331 0.000001000.00000 62 D16 0.04564 -0.04564 0.000001000.00000 63 D17 0.05834 -0.05834 0.000001000.00000 64 D18 0.04516 -0.04516 0.000001000.00000 65 D19 0.05786 -0.05786 0.000001000.00000 66 D20 -0.03259 0.03259 0.000001000.00000 67 D21 0.08170 -0.08170 0.000001000.00000 68 D22 -0.01176 0.01176 0.000001000.00000 69 D23 -0.01924 0.01924 0.000001000.00000 70 D24 0.09506 -0.09506 0.000001000.00000 71 D25 0.00159 -0.00159 0.000001000.00000 72 D26 0.03521 -0.03521 0.000001000.00000 73 D27 -0.29520 0.29520 0.000001000.00000 74 D28 0.05448 -0.05448 0.000001000.00000 75 D29 0.03444 -0.03444 0.000001000.00000 76 D30 -0.29597 0.29597 0.000001000.00000 77 D31 0.05370 -0.05370 0.000001000.00000 78 D32 0.04646 -0.04646 0.000001000.00000 79 D33 -0.28395 0.28395 0.000001000.00000 80 D34 0.06572 -0.06572 0.000001000.00000 81 D35 -0.12359 0.12359 0.000001000.00000 82 D36 0.17098 -0.17098 0.000001000.00000 83 D37 -0.05267 0.05267 0.000001000.00000 84 D38 -0.20346 0.20346 0.000001000.00000 85 D39 0.09110 -0.09110 0.000001000.00000 86 D40 -0.13255 0.13255 0.000001000.00000 87 D41 -0.11409 0.11409 0.000001000.00000 88 D42 0.18048 -0.18048 0.000001000.00000 89 D43 -0.04317 0.04317 0.000001000.00000 RFO step: Lambda0=2.907625327D-02 Lambda=-3.21000809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.06174804 RMS(Int)= 0.00441329 Iteration 2 RMS(Cart)= 0.00388481 RMS(Int)= 0.00197865 Iteration 3 RMS(Cart)= 0.00001672 RMS(Int)= 0.00197859 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00197859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00675 0.00000 0.00116 0.00116 2.04419 R2 2.81176 0.00746 0.00000 0.03105 0.03117 2.84294 R3 2.04386 0.00955 0.00000 0.00338 0.00338 2.04723 R4 2.04490 0.01010 0.00000 0.00405 0.00405 2.04894 R5 3.24079 -0.02144 0.00000 -0.13511 -0.13488 3.10591 R6 2.53771 -0.00236 0.00000 -0.01093 -0.01098 2.52672 R7 2.04152 0.00655 0.00000 0.00134 0.00134 2.04285 R8 2.77526 0.00799 0.00000 0.03460 0.03404 2.80929 R9 2.04254 0.00760 0.00000 0.00227 0.00227 2.04481 R10 2.03314 0.00444 0.00000 0.00124 0.00124 2.03438 R11 3.27089 -0.00863 0.00000 -0.12345 -0.12274 3.14814 R12 2.03455 0.00959 0.00000 0.00588 0.00588 2.04043 R13 2.03633 0.01005 0.00000 0.00604 0.00604 2.04237 R14 2.92231 -0.01798 0.00000 -0.01431 -0.01485 2.90746 R15 2.04827 0.01486 0.00000 0.00729 0.00729 2.05555 R16 2.04925 0.02107 0.00000 0.01320 0.01320 2.06245 A1 2.05445 -0.00299 0.00000 -0.03600 -0.03776 2.01669 A2 1.85485 -0.00386 0.00000 -0.01985 -0.01975 1.83510 A3 1.99059 0.00909 0.00000 0.01290 0.01188 2.00247 A4 1.92588 -0.00219 0.00000 -0.02391 -0.02525 1.90064 A5 1.74544 0.00365 0.00000 0.07628 0.07701 1.82245 A6 1.88778 -0.00364 0.00000 -0.00573 -0.00547 1.88231 A7 2.06420 -0.00101 0.00000 0.00220 0.00285 2.06705 A8 2.06542 0.00420 0.00000 0.01416 0.01464 2.08006 A9 2.14666 -0.00384 0.00000 -0.01863 -0.01981 2.12685 A10 2.03790 0.00906 0.00000 0.01691 0.01887 2.05677 A11 2.14138 -0.00902 0.00000 -0.01706 -0.02015 2.12124 A12 2.07961 -0.00042 0.00000 0.00170 0.00290 2.08251 A13 1.83676 0.01264 0.00000 0.02090 0.01880 1.85556 A14 2.24678 -0.01852 0.00000 -0.06997 -0.07548 2.17129 A15 1.81653 0.00718 0.00000 0.02064 0.02246 1.83899 A16 2.08748 -0.00596 0.00000 -0.02837 -0.03429 2.05319 A17 1.84663 0.00395 0.00000 0.03524 0.03308 1.87971 A18 1.52279 0.00983 0.00000 0.08769 0.09097 1.61376 A19 1.62420 0.01122 0.00000 0.08950 0.09035 1.71456 A20 1.82740 0.00219 0.00000 0.02381 0.02507 1.85247 A21 1.95815 0.00032 0.00000 0.00049 -0.00157 1.95658 A22 2.03440 -0.00467 0.00000 -0.03852 -0.04236 1.99204 A23 2.06231 -0.00619 0.00000 -0.03794 -0.03965 2.02266 A24 1.92104 0.00030 0.00000 -0.01000 -0.01015 1.91089 A25 1.78697 0.00556 0.00000 -0.00383 -0.00444 1.78253 A26 2.39224 -0.01685 0.00000 0.06417 0.06048 2.45272 A27 1.43729 0.01070 0.00000 0.02335 0.02554 1.46283 A28 2.05689 0.00778 0.00000 -0.01476 -0.02198 2.03491 A29 2.33259 -0.03781 0.00000 -0.07403 -0.07440 2.25819 A30 1.40506 0.01444 0.00000 -0.04744 -0.04865 1.35640 D1 1.30851 -0.00414 0.00000 -0.18225 -0.18153 1.12698 D2 -1.96132 -0.00979 0.00000 -0.20208 -0.20014 -2.16147 D3 -0.85964 0.00412 0.00000 -0.10821 -0.10924 -0.96888 D4 2.15370 -0.00153 0.00000 -0.12804 -0.12785 2.02586 D5 -2.93783 0.00594 0.00000 -0.09525 -0.09598 -3.03381 D6 0.07552 0.00029 0.00000 -0.11508 -0.11459 -0.03907 D7 2.48815 -0.00560 0.00000 0.11417 0.11369 2.60185 D8 -1.72700 -0.00640 0.00000 0.10773 0.10801 -1.61899 D9 0.35609 -0.00452 0.00000 0.11061 0.11048 0.46657 D10 -1.58592 -0.00176 0.00000 0.12952 0.12979 -1.45613 D11 0.48211 -0.00255 0.00000 0.12309 0.12411 0.60622 D12 2.56520 -0.00067 0.00000 0.12597 0.12658 2.69178 D13 0.42874 -0.00383 0.00000 0.13509 0.13499 0.56373 D14 2.49678 -0.00462 0.00000 0.12865 0.12931 2.62608 D15 -1.70333 -0.00274 0.00000 0.13153 0.13178 -1.57155 D16 0.39592 -0.00748 0.00000 0.00205 0.00117 0.39709 D17 -2.98307 -0.00921 0.00000 0.00997 0.00976 -2.97331 D18 -2.61735 -0.00146 0.00000 0.02273 0.02076 -2.59658 D19 0.28685 -0.00320 0.00000 0.03065 0.02935 0.31620 D20 -2.87687 -0.00498 0.00000 -0.03103 -0.03143 -2.90830 D21 0.77045 0.01930 0.00000 0.13240 0.12879 0.89924 D22 -0.93852 0.00688 0.00000 0.02362 0.02233 -0.91618 D23 0.02191 -0.00557 0.00000 -0.02105 -0.02071 0.00119 D24 -2.61396 0.01871 0.00000 0.14239 0.13950 -2.47446 D25 1.96026 0.00630 0.00000 0.03360 0.03305 1.99331 D26 1.22783 -0.00231 0.00000 -0.00480 -0.00476 1.22308 D27 -1.56044 0.00704 0.00000 -0.16171 -0.16448 -1.72492 D28 -2.73198 -0.03904 0.00000 -0.07660 -0.07639 -2.80838 D29 -3.12419 0.01599 0.00000 0.03969 0.03934 -3.08485 D30 0.37072 0.02534 0.00000 -0.11722 -0.12038 0.25034 D31 -0.80083 -0.02074 0.00000 -0.03212 -0.03230 -0.83312 D32 -1.02934 0.01313 0.00000 0.04009 0.04017 -0.98917 D33 2.46558 0.02248 0.00000 -0.11682 -0.11955 2.34602 D34 1.29403 -0.02359 0.00000 -0.03171 -0.03147 1.26256 D35 -0.94293 0.00660 0.00000 -0.06915 -0.06768 -1.01061 D36 1.92883 -0.00655 0.00000 0.06976 0.06496 1.99379 D37 -2.53487 -0.00467 0.00000 -0.08048 -0.08041 -2.61528 D38 -2.80147 -0.00432 0.00000 -0.16150 -0.15786 -2.95934 D39 0.07029 -0.01748 0.00000 -0.02259 -0.02523 0.04506 D40 1.88977 -0.01559 0.00000 -0.17283 -0.17060 1.71918 D41 1.08441 0.00970 0.00000 -0.04569 -0.04404 1.04037 D42 -2.32701 -0.00345 0.00000 0.09322 0.08860 -2.23842 D43 -0.50753 -0.00156 0.00000 -0.05702 -0.05677 -0.56430 Item Value Threshold Converged? Maximum Force 0.039035 0.000450 NO RMS Force 0.011521 0.000300 NO Maximum Displacement 0.187162 0.001800 NO RMS Displacement 0.062620 0.001200 NO Predicted change in Energy=-1.552936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.833286 1.107660 1.307915 2 6 0 -0.461781 1.497272 -0.468077 3 6 0 0.310529 0.631250 0.489427 4 1 0 0.130955 2.188393 -1.055154 5 1 0 -1.148511 2.062505 0.152022 6 6 0 0.232455 -0.703094 0.454428 7 1 0 0.347306 -1.240192 1.385538 8 6 0 -0.282881 -1.420769 -0.741146 9 1 0 -0.465049 -2.440534 -0.428469 10 1 0 0.071007 -1.261982 -1.745388 11 6 0 -1.348602 0.672475 -1.579205 12 1 0 -2.150778 1.385551 -1.697105 13 1 0 -0.717561 0.569130 -2.450518 14 6 0 -1.758054 -0.721819 -1.073774 15 1 0 -2.821330 -0.890464 -0.918176 16 1 0 -1.932686 -1.639372 -1.638358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.232296 0.000000 3 C 1.081741 1.504417 0.000000 4 H 2.691718 1.083348 2.200607 0.000000 5 H 2.485023 1.084255 2.071504 1.763563 0.000000 6 C 2.090041 2.484872 1.337085 3.263409 3.105971 7 H 2.398877 3.403559 2.075250 4.214140 3.829730 8 C 3.440557 2.936245 2.465203 3.646355 3.698683 9 H 4.158171 3.938006 3.298471 4.709025 4.591453 10 H 3.939408 3.086886 2.938724 3.519247 4.017412 11 C 3.644926 1.643578 2.652104 2.182138 2.229207 12 H 4.244056 2.091818 3.377562 2.502591 2.209542 13 H 4.101337 2.203848 3.115142 2.299790 3.031352 14 C 3.966671 2.640371 2.924625 3.469587 3.102672 15 H 4.722732 3.386937 3.755729 4.267799 3.558605 16 H 4.886442 3.656727 3.836041 4.387542 4.186201 6 7 8 9 10 6 C 0.000000 7 H 1.081032 0.000000 8 C 1.486615 2.225427 0.000000 9 H 2.069955 2.321930 1.082068 0.000000 10 H 2.275436 3.143169 1.076547 1.846786 0.000000 11 C 2.920205 3.914601 2.493948 3.434484 2.405209 12 H 3.830317 4.757902 3.504045 4.369216 3.456601 13 H 3.310558 4.372975 2.659060 3.634628 2.114715 14 C 2.509557 3.278638 1.665926 2.245498 2.021956 15 H 3.353319 3.933148 2.599286 2.862619 3.031157 16 H 3.153443 3.808103 1.890670 2.063892 2.041731 11 12 13 14 15 11 C 0.000000 12 H 1.079752 0.000000 13 H 1.080777 1.813363 0.000000 14 C 1.538560 2.232438 2.155133 0.000000 15 H 2.246923 2.497322 2.984012 1.087753 0.000000 16 H 2.385223 3.033344 2.648323 1.091400 1.367191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.383601 -0.975267 -0.266446 2 6 0 -1.214997 0.903842 0.027590 3 6 0 -1.394101 -0.586955 -0.065779 4 1 0 -1.731052 1.385863 0.849166 5 1 0 -1.601033 1.294606 -0.907229 6 6 0 -0.351421 -1.423946 -0.073563 7 1 0 -0.449077 -2.347049 -0.627617 8 6 0 0.992003 -0.996962 0.398580 9 1 0 1.686336 -1.758574 0.068853 10 1 0 1.181730 -0.525277 1.347511 11 6 0 0.344521 1.401139 0.175746 12 1 0 0.253438 2.349440 -0.332480 13 1 0 0.533724 1.484647 1.236551 14 6 0 1.333236 0.398734 -0.444571 15 1 0 1.890279 0.739228 -1.314613 16 1 0 2.363818 0.177274 -0.161712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6285604 4.3997370 2.5273175 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5303187913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998937 -0.001931 0.002487 0.045992 Ang= -5.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.521947564 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007689516 0.005181440 0.009895543 2 6 -0.004559207 -0.031604855 -0.021585287 3 6 0.000554670 0.000489408 -0.004989047 4 1 0.005847273 0.008663469 -0.000538854 5 1 -0.004745313 0.009287903 0.003564816 6 6 0.016010273 0.012309389 -0.006483364 7 1 0.015975627 -0.009183681 -0.000098981 8 6 -0.068078830 0.017413840 0.058392511 9 1 0.004850947 -0.012572912 -0.013181724 10 1 0.025130662 -0.006796938 0.001847087 11 6 0.011822231 0.000718419 0.031104798 12 1 -0.012962439 -0.003248402 -0.016094350 13 1 0.000227621 0.005539474 -0.012301083 14 6 0.016754953 -0.027677586 -0.028543815 15 1 -0.006229900 0.019351559 0.062854549 16 1 0.007090948 0.012129472 -0.063842800 ------------------------------------------------------------------- Cartesian Forces: Max 0.068078830 RMS 0.022511965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038386989 RMS 0.010683446 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00249 0.00531 0.01747 0.01857 0.02123 Eigenvalues --- 0.02208 0.02955 0.03838 0.04261 0.04723 Eigenvalues --- 0.05573 0.05949 0.06111 0.06763 0.07669 Eigenvalues --- 0.08103 0.08596 0.09132 0.09522 0.10759 Eigenvalues --- 0.11397 0.12124 0.15204 0.15570 0.15858 Eigenvalues --- 0.17222 0.18028 0.22023 0.23602 0.36011 Eigenvalues --- 0.36011 0.36156 0.36158 0.36241 0.36243 Eigenvalues --- 0.37207 0.37230 0.37233 0.37242 0.38875 Eigenvalues --- 0.41779 0.476281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D27 D30 D1 D33 1 0.25972 0.24625 0.22672 0.22514 0.21724 D6 D4 D15 D13 D14 1 0.21425 0.20699 -0.19590 -0.19433 -0.18972 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00494 0.00086 -0.00852 0.00249 2 R2 0.03163 -0.01980 0.02143 0.00531 3 R3 -0.00508 -0.00235 -0.00325 0.01747 4 R4 -0.00515 -0.00400 0.00439 0.01857 5 R5 -0.10063 0.09694 -0.02999 0.02123 6 R6 -0.01162 0.00212 -0.01837 0.02208 7 R7 -0.00477 -0.00040 -0.00855 0.02955 8 R8 0.03612 -0.03011 0.00846 0.03838 9 R9 -0.00462 -0.00144 -0.01876 0.04261 10 R10 -0.00343 -0.00499 -0.00946 0.04723 11 R11 -0.11922 0.08280 0.00956 0.05573 12 R12 -0.00236 -0.00578 -0.03207 0.05949 13 R13 -0.00261 -0.00533 -0.02892 0.06111 14 R14 0.00261 -0.04023 -0.03917 0.06763 15 R15 -0.00430 0.00008 -0.03452 0.07669 16 R16 -0.00519 -0.01721 -0.00427 0.08103 17 A1 -0.03988 0.02768 -0.00637 0.08596 18 A2 -0.00623 0.02618 -0.02780 0.09132 19 A3 -0.00989 -0.00996 -0.00051 0.09522 20 A4 -0.01416 0.01421 -0.00462 0.10759 21 A5 0.06781 -0.04336 -0.01948 0.11397 22 A6 0.00238 -0.01560 -0.00052 0.12124 23 A7 0.01208 0.00720 -0.01096 0.15204 24 A8 0.01447 -0.00884 0.00004 0.15570 25 A9 -0.02555 0.00611 -0.00809 0.15858 26 A10 0.01000 -0.00318 -0.01974 0.17222 27 A11 -0.01237 0.00088 0.00626 0.18028 28 A12 0.00683 -0.00241 -0.00285 0.22023 29 A13 -0.00524 0.02185 -0.00679 0.23602 30 A14 -0.03981 0.05905 0.00157 0.36011 31 A15 -0.00235 -0.05933 0.00845 0.36011 32 A16 -0.02334 0.01788 0.00785 0.36156 33 A17 0.02283 -0.03855 0.00824 0.36158 34 A18 0.07806 -0.04998 0.00676 0.36241 35 A19 0.07249 -0.02902 0.00982 0.36243 36 A20 0.01593 -0.02673 0.02814 0.37207 37 A21 -0.00819 0.00259 0.00178 0.37230 38 A22 -0.02678 0.02288 -0.00118 0.37233 39 A23 -0.03120 0.01469 -0.00070 0.37242 40 A24 -0.01029 0.00757 0.00279 0.38875 41 A25 -0.03389 -0.01240 0.00557 0.41779 42 A26 0.13836 -0.04023 0.00303 0.47628 43 A27 -0.04741 -0.01674 0.000001000.00000 44 A28 -0.05092 0.03121 0.000001000.00000 45 A29 0.03678 0.08398 0.000001000.00000 46 A30 -0.13333 0.03623 0.000001000.00000 47 D1 -0.19669 0.22514 0.000001000.00000 48 D2 -0.18753 0.25972 0.000001000.00000 49 D3 -0.15097 0.17241 0.000001000.00000 50 D4 -0.14182 0.20699 0.000001000.00000 51 D5 -0.14424 0.17967 0.000001000.00000 52 D6 -0.13509 0.21425 0.000001000.00000 53 D7 0.15025 -0.17809 0.000001000.00000 54 D8 0.15559 -0.17348 0.000001000.00000 55 D9 0.14851 -0.17965 0.000001000.00000 56 D10 0.14475 -0.18278 0.000001000.00000 57 D11 0.15009 -0.17817 0.000001000.00000 58 D12 0.14300 -0.18435 0.000001000.00000 59 D13 0.16230 -0.19433 0.000001000.00000 60 D14 0.16764 -0.18972 0.000001000.00000 61 D15 0.16055 -0.19590 0.000001000.00000 62 D16 0.04295 -0.00085 0.000001000.00000 63 D17 0.06611 -0.02461 0.000001000.00000 64 D18 0.03395 -0.03700 0.000001000.00000 65 D19 0.05711 -0.06076 0.000001000.00000 66 D20 -0.04600 -0.01927 0.000001000.00000 67 D21 0.05758 -0.16347 0.000001000.00000 68 D22 -0.02355 -0.07965 0.000001000.00000 69 D23 -0.02215 -0.04346 0.000001000.00000 70 D24 0.08143 -0.18766 0.000001000.00000 71 D25 0.00029 -0.10384 0.000001000.00000 72 D26 0.03647 0.09364 0.000001000.00000 73 D27 -0.34322 0.24625 0.000001000.00000 74 D28 0.06398 0.17600 0.000001000.00000 75 D29 0.03937 0.07411 0.000001000.00000 76 D30 -0.34032 0.22672 0.000001000.00000 77 D31 0.06688 0.15646 0.000001000.00000 78 D32 0.05036 0.06463 0.000001000.00000 79 D33 -0.32934 0.21724 0.000001000.00000 80 D34 0.07787 0.14698 0.000001000.00000 81 D35 -0.11832 0.04268 0.000001000.00000 82 D36 0.17578 -0.07369 0.000001000.00000 83 D37 -0.03675 0.05460 0.000001000.00000 84 D38 -0.18568 0.06873 0.000001000.00000 85 D39 0.10842 -0.04764 0.000001000.00000 86 D40 -0.10411 0.08064 0.000001000.00000 87 D41 -0.11018 0.01597 0.000001000.00000 88 D42 0.18392 -0.10040 0.000001000.00000 89 D43 -0.02861 0.02789 0.000001000.00000 RFO step: Lambda0=9.851866798D-03 Lambda=-7.15043209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.09770261 RMS(Int)= 0.03618909 Iteration 2 RMS(Cart)= 0.02611349 RMS(Int)= 0.00684195 Iteration 3 RMS(Cart)= 0.00148112 RMS(Int)= 0.00673428 Iteration 4 RMS(Cart)= 0.00002801 RMS(Int)= 0.00673423 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00673423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04419 0.00605 0.00000 0.01223 0.01223 2.05642 R2 2.84294 0.00440 0.00000 -0.01332 -0.01483 2.82811 R3 2.04723 0.00902 0.00000 0.01405 0.01405 2.06128 R4 2.04894 0.00988 0.00000 0.01478 0.01478 2.06373 R5 3.10591 -0.01529 0.00000 0.03612 0.03620 3.14212 R6 2.52672 0.00404 0.00000 0.00981 0.00786 2.53458 R7 2.04285 0.00617 0.00000 0.01118 0.01118 2.05403 R8 2.80929 0.00421 0.00000 -0.02301 -0.02410 2.78519 R9 2.04481 0.00723 0.00000 0.01250 0.01250 2.05732 R10 2.03438 0.00553 0.00000 0.00518 0.00518 2.03956 R11 3.14814 -0.00583 0.00000 0.05836 0.06141 3.20955 R12 2.04043 0.00924 0.00000 0.01103 0.01103 2.05146 R13 2.04237 0.00952 0.00000 0.01228 0.01228 2.05465 R14 2.90746 -0.00775 0.00000 -0.06462 -0.06385 2.84360 R15 2.05555 0.01209 0.00000 0.02183 0.02183 2.07738 R16 2.06245 0.02169 0.00000 0.02298 0.02298 2.08543 A1 2.01669 -0.00184 0.00000 0.02342 0.02460 2.04129 A2 1.83510 -0.00383 0.00000 0.01023 0.01133 1.84644 A3 2.00247 0.00796 0.00000 0.01747 0.01360 2.01606 A4 1.90064 -0.00157 0.00000 -0.00317 -0.00438 1.89626 A5 1.82245 0.00041 0.00000 -0.02632 -0.02430 1.79815 A6 1.88231 -0.00150 0.00000 -0.02548 -0.02567 1.85664 A7 2.06705 -0.00287 0.00000 -0.00778 -0.00483 2.06222 A8 2.08006 0.00262 0.00000 -0.00312 0.00000 2.08005 A9 2.12685 -0.00035 0.00000 0.01135 0.00539 2.13224 A10 2.05677 0.00772 0.00000 0.02010 0.02403 2.08080 A11 2.12124 -0.00841 0.00000 -0.02015 -0.02741 2.09383 A12 2.08251 0.00035 0.00000 -0.00536 -0.00210 2.08041 A13 1.85556 0.00932 0.00000 0.07366 0.07492 1.93047 A14 2.17129 -0.01723 0.00000 -0.03506 -0.03865 2.13264 A15 1.83899 0.00691 0.00000 -0.02011 -0.01401 1.82498 A16 2.05319 -0.00570 0.00000 -0.02305 -0.02243 2.03076 A17 1.87971 0.00496 0.00000 -0.00272 -0.00687 1.87284 A18 1.61376 0.00734 0.00000 -0.00660 -0.00766 1.60609 A19 1.71456 0.00893 0.00000 0.01965 0.01880 1.73336 A20 1.85247 0.00226 0.00000 -0.01116 -0.00780 1.84467 A21 1.95658 -0.00227 0.00000 0.00304 -0.00061 1.95597 A22 1.99204 -0.00502 0.00000 -0.01330 -0.01368 1.97836 A23 2.02266 -0.00383 0.00000 -0.00750 -0.00686 2.01580 A24 1.91089 0.00106 0.00000 0.00950 0.01027 1.92115 A25 1.78253 0.00759 0.00000 0.02677 0.01845 1.80098 A26 2.45272 -0.01796 0.00000 -0.12553 -0.13187 2.32085 A27 1.46283 0.01012 0.00000 0.06898 0.08734 1.55018 A28 2.03491 0.00818 0.00000 0.05374 0.02887 2.06378 A29 2.25819 -0.03602 0.00000 -0.11499 -0.11771 2.14048 A30 1.35640 0.01164 0.00000 0.12934 0.16104 1.51745 D1 1.12698 -0.00236 0.00000 0.20687 0.20727 1.33425 D2 -2.16147 -0.00685 0.00000 0.21013 0.21172 -1.94974 D3 -0.96888 0.00342 0.00000 0.18979 0.18941 -0.77947 D4 2.02586 -0.00108 0.00000 0.19305 0.19387 2.21972 D5 -3.03381 0.00341 0.00000 0.20466 0.20592 -2.82789 D6 -0.03907 -0.00109 0.00000 0.20792 0.21038 0.17131 D7 2.60185 -0.00396 0.00000 -0.19250 -0.19353 2.40832 D8 -1.61899 -0.00508 0.00000 -0.20257 -0.20338 -1.82236 D9 0.46657 -0.00365 0.00000 -0.19633 -0.19615 0.27042 D10 -1.45613 -0.00062 0.00000 -0.17086 -0.17157 -1.62769 D11 0.60622 -0.00174 0.00000 -0.18093 -0.18141 0.42481 D12 2.69178 -0.00031 0.00000 -0.17470 -0.17418 2.51760 D13 0.56373 -0.00288 0.00000 -0.19837 -0.19811 0.36563 D14 2.62608 -0.00400 0.00000 -0.20843 -0.20795 2.41813 D15 -1.57155 -0.00256 0.00000 -0.20220 -0.20072 -1.77227 D16 0.39709 -0.00745 0.00000 -0.05935 -0.05969 0.33740 D17 -2.97331 -0.00904 0.00000 -0.08675 -0.08550 -3.05882 D18 -2.59658 -0.00247 0.00000 -0.06227 -0.06381 -2.66039 D19 0.31620 -0.00406 0.00000 -0.08967 -0.08962 0.22658 D20 -2.90830 -0.00356 0.00000 -0.03337 -0.03687 -2.94517 D21 0.89924 0.01616 0.00000 -0.05356 -0.05456 0.84468 D22 -0.91618 0.00913 0.00000 -0.01352 -0.01807 -0.93425 D23 0.00119 -0.00426 0.00000 -0.05796 -0.05934 -0.05815 D24 -2.47446 0.01546 0.00000 -0.07815 -0.07703 -2.55148 D25 1.99331 0.00843 0.00000 -0.03811 -0.04053 1.95277 D26 1.22308 -0.00370 0.00000 0.04107 0.04367 1.26675 D27 -1.72492 0.01024 0.00000 0.35862 0.33931 -1.38560 D28 -2.80838 -0.03839 0.00000 -0.06266 -0.05578 -2.86416 D29 -3.08485 0.01226 0.00000 0.11425 0.11929 -2.96556 D30 0.25034 0.02620 0.00000 0.43180 0.41493 0.66527 D31 -0.83312 -0.02243 0.00000 0.01052 0.01984 -0.81328 D32 -0.98917 0.01018 0.00000 0.08623 0.09079 -0.89838 D33 2.34602 0.02412 0.00000 0.40377 0.38643 2.73245 D34 1.26256 -0.02451 0.00000 -0.01751 -0.00866 1.25390 D35 -1.01061 0.00699 0.00000 0.09007 0.09377 -0.91684 D36 1.99379 -0.00640 0.00000 -0.15831 -0.17001 1.82377 D37 -2.61528 -0.00388 0.00000 0.00500 0.00237 -2.61291 D38 -2.95934 -0.00045 0.00000 0.06762 0.07451 -2.88483 D39 0.04506 -0.01384 0.00000 -0.18076 -0.18928 -0.14422 D40 1.71918 -0.01132 0.00000 -0.01745 -0.01689 1.70228 D41 1.04037 0.00909 0.00000 0.08419 0.09031 1.13068 D42 -2.23842 -0.00431 0.00000 -0.16419 -0.17347 -2.41189 D43 -0.56430 -0.00179 0.00000 -0.00088 -0.00109 -0.56539 Item Value Threshold Converged? Maximum Force 0.038387 0.000450 NO RMS Force 0.010683 0.000300 NO Maximum Displacement 0.461306 0.001800 NO RMS Displacement 0.110613 0.001200 NO Predicted change in Energy=-3.815796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.658048 1.110954 1.412833 2 6 0 -0.407404 1.466755 -0.510484 3 6 0 0.252805 0.618697 0.530978 4 1 0 0.246672 2.038399 -1.170191 5 1 0 -1.047751 2.162982 0.035278 6 6 0 0.217038 -0.721398 0.488552 7 1 0 0.285280 -1.283667 1.416264 8 6 0 -0.230196 -1.407506 -0.736807 9 1 0 -0.389689 -2.467411 -0.546027 10 1 0 0.151172 -1.148425 -1.712665 11 6 0 -1.395721 0.655661 -1.573520 12 1 0 -2.220965 1.359561 -1.618171 13 1 0 -0.835663 0.588646 -2.503040 14 6 0 -1.745750 -0.722439 -1.080921 15 1 0 -2.753288 -0.889172 -0.674063 16 1 0 -1.946281 -1.565626 -1.764054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.227314 0.000000 3 C 1.088213 1.496569 0.000000 4 H 2.775140 1.090783 2.215755 0.000000 5 H 2.431907 1.092078 2.078938 1.773192 0.000000 6 C 2.099119 2.485159 1.341243 3.220061 3.181949 7 H 2.423464 3.428847 2.098518 4.210388 3.945058 8 C 3.428202 2.888598 2.438455 3.505636 3.743380 9 H 4.211838 3.934366 3.331186 4.593132 4.712908 10 H 3.889788 2.931964 2.857792 3.234075 3.931684 11 C 3.652884 1.662736 2.673559 2.184513 2.231890 12 H 4.187781 2.127785 3.359652 2.598219 2.180782 13 H 4.223511 2.219181 3.223496 2.247159 2.994424 14 C 3.918978 2.628525 2.896737 3.405869 3.171555 15 H 4.471337 3.328712 3.572448 4.220969 3.567585 16 H 4.902981 3.624213 3.856737 4.260366 4.236446 6 7 8 9 10 6 C 0.000000 7 H 1.086946 0.000000 8 C 1.473861 2.217378 0.000000 9 H 2.118261 2.389020 1.088685 0.000000 10 H 2.243222 3.134720 1.079288 1.842091 0.000000 11 C 2.957943 3.940250 2.513005 3.438229 2.380538 12 H 3.835692 4.740856 3.520884 4.375932 3.453398 13 H 3.431329 4.485868 2.733275 3.656265 2.148476 14 C 2.513122 3.267414 1.698422 2.273750 2.044230 15 H 3.194160 3.709176 2.576549 2.844966 3.095448 16 H 3.235260 3.895354 2.006287 2.172506 2.139161 11 12 13 14 15 11 C 0.000000 12 H 1.085586 0.000000 13 H 1.087273 1.815590 0.000000 14 C 1.504770 2.202089 2.137668 0.000000 15 H 2.244664 2.496299 3.034203 1.099303 0.000000 16 H 2.296418 2.941676 2.533863 1.103561 1.515563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.530795 -0.239930 -0.418081 2 6 0 -0.902940 1.188473 0.102191 3 6 0 -1.490320 -0.172082 -0.106606 4 1 0 -1.177734 1.710190 1.019854 5 1 0 -1.229143 1.787160 -0.750920 6 6 0 -0.741924 -1.284787 -0.079681 7 1 0 -1.061348 -2.153043 -0.650252 8 6 0 0.636994 -1.232224 0.438091 9 1 0 1.167154 -2.155504 0.210673 10 1 0 0.881151 -0.758221 1.376479 11 6 0 0.758332 1.256998 0.115222 12 1 0 0.901599 2.158665 -0.472119 13 1 0 1.039671 1.373333 1.159002 14 6 0 1.380109 0.009296 -0.451317 15 1 0 1.806663 0.054021 -1.463501 16 1 0 2.361279 -0.370716 -0.118536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6116781 4.3946780 2.5488006 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3883514712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.70D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989712 0.004072 -0.004528 0.142942 Ang= 16.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.565323165 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007707888 0.002607099 0.003633117 2 6 -0.015284187 -0.018578729 -0.021907137 3 6 0.004603077 -0.003473554 0.002076028 4 1 0.005969914 0.005244278 0.003959890 5 1 0.001220303 0.007250677 0.000224197 6 6 0.011599960 0.013782811 0.000657672 7 1 0.013744808 -0.004230819 -0.001916524 8 6 -0.075128388 0.012433517 0.032074157 9 1 0.006274531 -0.004372416 -0.009464440 10 1 0.023173834 -0.007286670 0.001502875 11 6 0.018094923 0.015611831 0.030533924 12 1 -0.009180160 -0.004017845 -0.013138391 13 1 -0.003850870 0.003637130 -0.007257476 14 6 0.012475110 -0.053454133 -0.027236082 15 1 0.013729966 0.014117191 0.042218689 16 1 0.000265067 0.020729631 -0.035960499 ------------------------------------------------------------------- Cartesian Forces: Max 0.075128388 RMS 0.019852217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026125830 RMS 0.008273729 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00292 0.00643 0.01768 0.01896 0.02215 Eigenvalues --- 0.02433 0.03079 0.03816 0.04335 0.04731 Eigenvalues --- 0.05455 0.05967 0.06394 0.06757 0.07551 Eigenvalues --- 0.08133 0.08536 0.09020 0.09614 0.10734 Eigenvalues --- 0.11277 0.12215 0.13190 0.15453 0.15860 Eigenvalues --- 0.18026 0.18376 0.22042 0.23718 0.36011 Eigenvalues --- 0.36013 0.36148 0.36158 0.36239 0.36245 Eigenvalues --- 0.37204 0.37230 0.37237 0.37245 0.38792 Eigenvalues --- 0.41694 0.475891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D12 D14 D11 D13 1 0.24558 0.24242 0.23620 0.23304 0.23153 D9 D10 D8 D2 D7 1 0.22880 0.22837 0.21942 -0.21617 0.21475 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00486 0.00049 -0.01157 -0.00292 2 R2 0.03772 0.01372 -0.01684 0.00643 3 R3 -0.00478 -0.00001 -0.00687 0.01768 4 R4 -0.00471 0.00164 -0.00723 0.01896 5 R5 -0.11837 -0.04060 -0.01278 0.02215 6 R6 -0.01540 0.00162 -0.02851 0.02433 7 R7 -0.00472 0.00148 0.01315 0.03079 8 R8 0.03868 0.01509 -0.01143 0.03816 9 R9 -0.00435 0.00232 -0.02431 0.04335 10 R10 -0.00355 -0.00225 0.00843 0.04731 11 R11 -0.13671 0.04662 0.02265 0.05455 12 R12 -0.00166 0.00129 0.00917 0.05967 13 R13 -0.00185 0.00281 -0.02756 0.06394 14 R14 -0.00130 0.00623 0.02355 0.06757 15 R15 -0.00313 0.00570 -0.02125 0.07551 16 R16 -0.00359 0.01686 -0.00169 0.08133 17 A1 -0.04677 -0.00675 -0.00387 0.08536 18 A2 -0.01839 -0.02239 -0.01617 0.09020 19 A3 0.00185 0.02257 0.00047 0.09614 20 A4 -0.01782 0.00036 -0.00735 0.10734 21 A5 0.08041 0.00885 -0.00855 0.11277 22 A6 0.00261 -0.00261 -0.00984 0.12215 23 A7 0.00670 -0.00318 -0.01944 0.13190 24 A8 0.01062 -0.00127 -0.00042 0.15453 25 A9 -0.01752 0.00147 -0.00380 0.15860 26 A10 0.00447 -0.00118 -0.01031 0.18026 27 A11 -0.00692 0.00911 0.00385 0.18376 28 A12 0.00412 -0.00449 0.00071 0.22042 29 A13 -0.01832 -0.02236 0.00530 0.23718 30 A14 -0.02673 -0.01649 0.00027 0.36011 31 A15 -0.00494 0.03140 0.00201 0.36013 32 A16 -0.01645 0.00303 0.00671 0.36148 33 A17 0.02018 0.02273 -0.00046 0.36158 34 A18 0.07990 0.00350 0.00308 0.36239 35 A19 0.07633 0.00486 0.00198 0.36245 36 A20 0.01650 0.00802 0.00883 0.37204 37 A21 -0.00808 -0.01383 0.00038 0.37230 38 A22 -0.02876 0.00005 0.00096 0.37237 39 A23 -0.02963 -0.00909 0.00009 0.37245 40 A24 -0.01405 0.00992 0.00511 0.38792 41 A25 -0.01741 -0.02766 0.00745 0.41694 42 A26 0.14711 0.14406 -0.00135 0.47589 43 A27 -0.05987 -0.04495 0.000001000.00000 44 A28 0.00335 -0.02726 0.000001000.00000 45 A29 0.03909 -0.05562 0.000001000.00000 46 A30 -0.18075 -0.03975 0.000001000.00000 47 D1 -0.22574 -0.19172 0.000001000.00000 48 D2 -0.22644 -0.21617 0.000001000.00000 49 D3 -0.15888 -0.17075 0.000001000.00000 50 D4 -0.15958 -0.19521 0.000001000.00000 51 D5 -0.15061 -0.16496 0.000001000.00000 52 D6 -0.15131 -0.18942 0.000001000.00000 53 D7 0.16418 0.21475 0.000001000.00000 54 D8 0.16905 0.21942 0.000001000.00000 55 D9 0.15785 0.22880 0.000001000.00000 56 D10 0.16880 0.22837 0.000001000.00000 57 D11 0.17366 0.23304 0.000001000.00000 58 D12 0.16246 0.24242 0.000001000.00000 59 D13 0.18427 0.23153 0.000001000.00000 60 D14 0.18913 0.23620 0.000001000.00000 61 D15 0.17794 0.24558 0.000001000.00000 62 D16 0.05039 0.00012 0.000001000.00000 63 D17 0.05839 0.01470 0.000001000.00000 64 D18 0.05143 0.02497 0.000001000.00000 65 D19 0.05944 0.03954 0.000001000.00000 66 D20 -0.01890 0.03695 0.000001000.00000 67 D21 0.07897 0.08967 0.000001000.00000 68 D22 -0.00656 0.06995 0.000001000.00000 69 D23 -0.01085 0.05201 0.000001000.00000 70 D24 0.08703 0.10473 0.000001000.00000 71 D25 0.00150 0.08501 0.000001000.00000 72 D26 0.03152 -0.02747 0.000001000.00000 73 D27 -0.26591 -0.21266 0.000001000.00000 74 D28 0.05375 -0.10062 0.000001000.00000 75 D29 0.01738 -0.02738 0.000001000.00000 76 D30 -0.28005 -0.21257 0.000001000.00000 77 D31 0.03961 -0.10053 0.000001000.00000 78 D32 0.03386 -0.01809 0.000001000.00000 79 D33 -0.26356 -0.20328 0.000001000.00000 80 D34 0.05610 -0.09124 0.000001000.00000 81 D35 -0.12405 -0.11180 0.000001000.00000 82 D36 0.17013 0.09878 0.000001000.00000 83 D37 -0.05109 -0.02025 0.000001000.00000 84 D38 -0.19719 -0.10270 0.000001000.00000 85 D39 0.09699 0.10787 0.000001000.00000 86 D40 -0.12424 -0.01115 0.000001000.00000 87 D41 -0.11760 -0.10401 0.000001000.00000 88 D42 0.17659 0.10656 0.000001000.00000 89 D43 -0.04464 -0.01246 0.000001000.00000 RFO step: Lambda0=1.020362468D-02 Lambda=-5.48127913D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.08459947 RMS(Int)= 0.00600521 Iteration 2 RMS(Cart)= 0.00599604 RMS(Int)= 0.00180572 Iteration 3 RMS(Cart)= 0.00003735 RMS(Int)= 0.00180530 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00180530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.00125 0.00000 0.00217 0.00217 2.05860 R2 2.82811 0.00686 0.00000 0.02034 0.02050 2.84861 R3 2.06128 0.00394 0.00000 0.00694 0.00694 2.06822 R4 2.06373 0.00402 0.00000 0.00895 0.00895 2.07268 R5 3.14212 -0.01409 0.00000 -0.09818 -0.09864 3.04348 R6 2.53458 0.00007 0.00000 0.00189 0.00248 2.53706 R7 2.05403 0.00142 0.00000 0.00323 0.00323 2.05726 R8 2.78519 0.00738 0.00000 0.02778 0.02821 2.81340 R9 2.05732 0.00168 0.00000 0.00472 0.00472 2.06204 R10 2.03956 0.00508 0.00000 0.00873 0.00873 2.04829 R11 3.20955 -0.02058 0.00000 -0.07998 -0.08005 3.12950 R12 2.05146 0.00491 0.00000 0.01023 0.01023 2.06169 R13 2.05465 0.00400 0.00000 0.00957 0.00957 2.06421 R14 2.84360 0.00585 0.00000 0.02483 0.02428 2.86789 R15 2.07738 0.00090 0.00000 0.00395 0.00395 2.08133 R16 2.08543 0.00637 0.00000 0.02362 0.02362 2.10905 A1 2.04129 -0.00189 0.00000 -0.01809 -0.01858 2.02271 A2 1.84644 -0.00369 0.00000 -0.03099 -0.02985 1.81659 A3 2.01606 0.00249 0.00000 0.02279 0.01880 2.03486 A4 1.89626 -0.00247 0.00000 -0.02145 -0.02271 1.87354 A5 1.79815 0.00374 0.00000 0.04210 0.04321 1.84136 A6 1.85664 0.00196 0.00000 0.00554 0.00691 1.86355 A7 2.06222 -0.00345 0.00000 -0.01763 -0.01648 2.04574 A8 2.08005 0.00128 0.00000 0.00410 0.00496 2.08502 A9 2.13224 0.00166 0.00000 0.00784 0.00497 2.13721 A10 2.08080 0.00392 0.00000 0.00896 0.01041 2.09121 A11 2.09383 -0.00519 0.00000 -0.00291 -0.00552 2.08831 A12 2.08041 0.00113 0.00000 -0.00275 -0.00176 2.07865 A13 1.93047 0.00676 0.00000 0.01781 0.01300 1.94347 A14 2.13264 -0.01477 0.00000 -0.09567 -0.09983 2.03281 A15 1.82498 0.00621 0.00000 0.06215 0.05885 1.88383 A16 2.03076 -0.00454 0.00000 -0.03571 -0.04197 1.98879 A17 1.87284 0.00360 0.00000 0.04865 0.04734 1.92018 A18 1.60609 0.00840 0.00000 0.06009 0.06491 1.67100 A19 1.73336 0.00472 0.00000 0.04190 0.04399 1.77735 A20 1.84467 0.00462 0.00000 0.02913 0.02954 1.87421 A21 1.95597 -0.00028 0.00000 0.00303 -0.00061 1.95535 A22 1.97836 -0.00401 0.00000 -0.03577 -0.03757 1.94079 A23 2.01580 -0.00094 0.00000 -0.02068 -0.02087 1.99493 A24 1.92115 -0.00276 0.00000 -0.00762 -0.00667 1.91448 A25 1.80098 0.00750 0.00000 0.02070 0.02096 1.82194 A26 2.32085 -0.02025 0.00000 -0.00575 -0.00563 2.31522 A27 1.55018 0.01213 0.00000 0.06834 0.07296 1.62314 A28 2.06378 0.00665 0.00000 -0.01403 -0.01488 2.04889 A29 2.14048 -0.02286 0.00000 -0.16332 -0.16400 1.97648 A30 1.51745 0.01150 0.00000 0.06067 0.05850 1.57595 D1 1.33425 -0.00392 0.00000 -0.16581 -0.16506 1.16919 D2 -1.94974 -0.00798 0.00000 -0.21199 -0.21044 -2.16018 D3 -0.77947 0.00330 0.00000 -0.10292 -0.10403 -0.88350 D4 2.21972 -0.00077 0.00000 -0.14909 -0.14941 2.07032 D5 -2.82789 0.00197 0.00000 -0.10150 -0.10247 -2.93036 D6 0.17131 -0.00209 0.00000 -0.14768 -0.14785 0.02346 D7 2.40832 -0.00418 0.00000 0.13637 0.13650 2.54482 D8 -1.82236 -0.00512 0.00000 0.12390 0.12464 -1.69773 D9 0.27042 -0.00572 0.00000 0.13467 0.13506 0.40548 D10 -1.62769 -0.00195 0.00000 0.16192 0.16193 -1.46577 D11 0.42481 -0.00289 0.00000 0.14946 0.15006 0.57487 D12 2.51760 -0.00349 0.00000 0.16023 0.16048 2.67808 D13 0.36563 -0.00235 0.00000 0.15817 0.15830 0.52392 D14 2.41813 -0.00329 0.00000 0.14570 0.14643 2.56456 D15 -1.77227 -0.00389 0.00000 0.15647 0.15686 -1.61542 D16 0.33740 -0.00657 0.00000 -0.05622 -0.05684 0.28056 D17 -3.05882 -0.00702 0.00000 -0.04195 -0.04279 -3.10160 D18 -2.66039 -0.00210 0.00000 -0.00789 -0.00880 -2.66919 D19 0.22658 -0.00254 0.00000 0.00639 0.00526 0.23183 D20 -2.94517 -0.00450 0.00000 0.00212 0.00375 -2.94142 D21 0.84468 0.01509 0.00000 0.18070 0.17638 1.02106 D22 -0.93425 0.00617 0.00000 0.10049 0.10213 -0.83212 D23 -0.05815 -0.00454 0.00000 0.01809 0.01948 -0.03867 D24 -2.55148 0.01505 0.00000 0.19668 0.19211 -2.35937 D25 1.95277 0.00613 0.00000 0.11647 0.11786 2.07063 D26 1.26675 -0.00667 0.00000 -0.08525 -0.08654 1.18021 D27 -1.38560 0.00318 0.00000 -0.08554 -0.08546 -1.47106 D28 -2.86416 -0.02613 0.00000 -0.23341 -0.23301 -3.09716 D29 -2.96556 0.00570 0.00000 -0.01253 -0.01362 -2.97919 D30 0.66527 0.01556 0.00000 -0.01282 -0.01254 0.65272 D31 -0.81328 -0.01375 0.00000 -0.16069 -0.16009 -0.97337 D32 -0.89838 0.00474 0.00000 -0.01807 -0.01977 -0.91815 D33 2.73245 0.01459 0.00000 -0.01836 -0.01869 2.71376 D34 1.25390 -0.01472 0.00000 -0.16622 -0.16624 1.08766 D35 -0.91684 0.00675 0.00000 -0.03254 -0.03190 -0.94874 D36 1.82377 -0.01061 0.00000 -0.03138 -0.03164 1.79213 D37 -2.61291 -0.00598 0.00000 -0.07876 -0.07642 -2.68933 D38 -2.88483 0.00150 0.00000 -0.07499 -0.07422 -2.95905 D39 -0.14422 -0.01586 0.00000 -0.07384 -0.07396 -0.21818 D40 1.70228 -0.01124 0.00000 -0.12121 -0.11874 1.58354 D41 1.13068 0.01055 0.00000 0.00069 0.00022 1.13091 D42 -2.41189 -0.00681 0.00000 0.00185 0.00048 -2.41140 D43 -0.56539 -0.00218 0.00000 -0.04553 -0.04429 -0.60968 Item Value Threshold Converged? Maximum Force 0.026126 0.000450 NO RMS Force 0.008274 0.000300 NO Maximum Displacement 0.255488 0.001800 NO RMS Displacement 0.086141 0.001200 NO Predicted change in Energy=-2.617921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.749334 1.138489 1.338901 2 6 0 -0.455427 1.455723 -0.507390 3 6 0 0.300438 0.619054 0.493092 4 1 0 0.145661 2.155227 -1.096641 5 1 0 -1.141635 2.051273 0.106970 6 6 0 0.255208 -0.722735 0.490631 7 1 0 0.416415 -1.271493 1.416938 8 6 0 -0.310810 -1.438448 -0.685750 9 1 0 -0.468334 -2.496264 -0.469199 10 1 0 0.166378 -1.251148 -1.640772 11 6 0 -1.360080 0.659563 -1.575832 12 1 0 -2.199967 1.342648 -1.710980 13 1 0 -0.775117 0.566348 -2.493615 14 6 0 -1.750552 -0.719171 -1.076037 15 1 0 -2.776520 -0.849029 -0.697104 16 1 0 -1.956685 -1.444025 -1.899252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.227303 0.000000 3 C 1.089363 1.507419 0.000000 4 H 2.707405 1.094453 2.216085 0.000000 5 H 2.434459 1.096813 2.068796 1.765394 0.000000 6 C 2.104252 2.499346 1.342554 3.288479 3.129454 7 H 2.434120 3.449762 2.107395 4.258380 3.896705 8 C 3.444375 2.903266 2.448797 3.645778 3.673803 9 H 4.238322 3.952193 3.349959 4.733608 4.633077 10 H 3.863761 2.999724 2.840599 3.449623 3.958722 11 C 3.629692 1.610538 2.653188 2.175750 2.194629 12 H 4.247568 2.122459 3.410799 2.557277 2.219721 13 H 4.164069 2.199608 3.174903 2.307358 3.017015 14 C 3.941098 2.594392 2.908535 3.443575 3.073377 15 H 4.530695 3.276484 3.611026 4.210027 3.425075 16 H 4.947480 3.549591 3.882552 4.244839 4.111732 6 7 8 9 10 6 C 0.000000 7 H 1.088654 0.000000 8 C 1.488790 2.231150 0.000000 9 H 2.142474 2.416684 1.091185 0.000000 10 H 2.197724 3.067984 1.083908 1.823666 0.000000 11 C 2.964822 3.980149 2.508957 3.461083 2.446448 12 H 3.891116 4.843868 3.514897 4.390651 3.511737 13 H 3.410136 4.482168 2.739190 3.684015 2.217441 14 C 2.545100 3.348990 1.656062 2.273850 2.067982 15 H 3.258534 3.852595 2.535206 2.844828 3.116546 16 H 3.335307 4.081481 2.044877 2.316775 2.147420 11 12 13 14 15 11 C 0.000000 12 H 1.090999 0.000000 13 H 1.092335 1.801487 0.000000 14 C 1.517620 2.203684 2.147920 0.000000 15 H 2.248181 2.482702 3.039138 1.101392 0.000000 16 H 2.210345 2.803601 2.406444 1.116059 1.572040 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.524576 0.418110 -0.335219 2 6 0 -0.551983 1.376000 0.054912 3 6 0 -1.491435 0.203216 -0.064749 4 1 0 -0.754028 2.068140 0.878288 5 1 0 -0.696058 1.929909 -0.880730 6 6 0 -1.060522 -1.068300 -0.061341 7 1 0 -1.640342 -1.837717 -0.568266 8 6 0 0.335726 -1.371674 0.356931 9 1 0 0.606198 -2.402108 0.120850 10 1 0 0.619456 -1.060063 1.355556 11 6 0 1.018636 1.034138 0.155520 12 1 0 1.465192 1.874745 -0.377629 13 1 0 1.288782 1.049193 1.213817 14 6 0 1.344541 -0.324855 -0.436166 15 1 0 1.803306 -0.344863 -1.437265 16 1 0 2.262294 -0.786503 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6352694 4.4084535 2.5259154 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3855214453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992278 -0.002136 0.002451 0.123994 Ang= -14.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.592063323 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004844652 0.001686651 0.002175958 2 6 -0.009376451 -0.010627528 -0.013726629 3 6 0.000207339 -0.005868255 0.000685265 4 1 0.004407388 0.002963853 0.004104076 5 1 0.000867216 0.005850634 -0.000281896 6 6 0.002877563 0.011802999 0.001169737 7 1 0.012924623 -0.002260358 -0.003364477 8 6 -0.059427484 0.016034044 0.023903659 9 1 0.003104788 -0.002286649 -0.006544632 10 1 0.015849625 -0.008548729 0.001312723 11 6 0.012054215 0.015017158 0.027447489 12 1 -0.005157782 -0.004412314 -0.010290338 13 1 -0.003049565 0.001783109 -0.003596413 14 6 0.013273598 -0.048110308 -0.045525279 15 1 0.015159930 0.008856239 0.037052977 16 1 0.001129649 0.018119454 -0.014522221 ------------------------------------------------------------------- Cartesian Forces: Max 0.059427484 RMS 0.016893177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024267232 RMS 0.006447353 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00578 0.01726 0.01866 0.02067 Eigenvalues --- 0.02308 0.03035 0.03715 0.04602 0.04892 Eigenvalues --- 0.05296 0.05936 0.06486 0.06802 0.07438 Eigenvalues --- 0.08186 0.08775 0.09528 0.09895 0.10814 Eigenvalues --- 0.11511 0.12305 0.13041 0.15484 0.15774 Eigenvalues --- 0.18052 0.18423 0.22040 0.23657 0.36011 Eigenvalues --- 0.36014 0.36142 0.36158 0.36238 0.36245 Eigenvalues --- 0.37213 0.37230 0.37241 0.37253 0.38867 Eigenvalues --- 0.41885 0.476631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 D14 D6 D4 1 0.24336 0.23358 -0.22506 0.22200 0.22115 D15 D11 D5 D3 D13 1 -0.22104 -0.21255 0.21222 0.21137 -0.21105 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00578 -0.00065 0.00241 0.00088 2 R2 0.03567 -0.00868 -0.02182 0.00578 3 R3 -0.00634 -0.00164 0.01513 0.01726 4 R4 -0.00656 -0.00433 0.01231 0.01866 5 R5 -0.10368 0.05399 -0.02300 0.02067 6 R6 -0.01160 0.00592 0.01417 0.02308 7 R7 -0.00566 -0.00059 -0.00739 0.03035 8 R8 0.03688 -0.02313 -0.00927 0.03715 9 R9 -0.00561 -0.00204 -0.01906 0.04602 10 R10 -0.00456 -0.00420 0.00287 0.04892 11 R11 -0.12650 0.05976 -0.01346 0.05296 12 R12 -0.00355 -0.00289 0.00377 0.05936 13 R13 -0.00377 -0.00209 -0.02451 0.06486 14 R14 0.00041 -0.01941 0.00126 0.06802 15 R15 -0.00530 0.00138 -0.01351 0.07438 16 R16 -0.00778 -0.00728 0.00360 0.08186 17 A1 -0.04290 0.01365 -0.00264 0.08775 18 A2 -0.01083 0.01944 -0.00819 0.09528 19 A3 -0.00969 -0.00337 0.00037 0.09895 20 A4 -0.01517 0.00137 -0.00639 0.10814 21 A5 0.07192 -0.02130 -0.00158 0.11511 22 A6 0.00531 -0.01005 -0.01194 0.12305 23 A7 0.01018 0.00165 -0.01488 0.13041 24 A8 0.01128 -0.00393 0.00120 0.15484 25 A9 -0.02068 0.00394 -0.00154 0.15774 26 A10 0.00344 0.00127 0.00392 0.18052 27 A11 -0.00604 -0.00944 0.00374 0.18423 28 A12 0.00535 -0.00521 0.00167 0.22040 29 A13 -0.02020 0.02731 0.00419 0.23657 30 A14 -0.02403 0.02520 -0.00019 0.36011 31 A15 -0.01187 -0.03957 0.00066 0.36014 32 A16 -0.02237 0.00879 0.00452 0.36142 33 A17 0.02193 -0.01500 -0.00086 0.36158 34 A18 0.07429 -0.02238 0.00173 0.36238 35 A19 0.07155 -0.00737 0.00050 0.36245 36 A20 0.01378 -0.01797 0.00196 0.37213 37 A21 -0.01162 0.01137 0.00027 0.37230 38 A22 -0.02725 -0.00318 -0.00042 0.37241 39 A23 -0.02735 0.00734 -0.00269 0.37253 40 A24 -0.01225 0.00723 0.00149 0.38867 41 A25 -0.01583 -0.00387 0.00396 0.41885 42 A26 0.13768 -0.06198 -0.00373 0.47663 43 A27 -0.08727 0.04143 0.000001000.00000 44 A28 0.01935 0.00865 0.000001000.00000 45 A29 0.06213 0.02880 0.000001000.00000 46 A30 -0.21576 0.03894 0.000001000.00000 47 D1 -0.20618 0.23358 0.000001000.00000 48 D2 -0.20004 0.24336 0.000001000.00000 49 D3 -0.15706 0.21137 0.000001000.00000 50 D4 -0.15092 0.22115 0.000001000.00000 51 D5 -0.15092 0.21222 0.000001000.00000 52 D6 -0.14478 0.22200 0.000001000.00000 53 D7 0.15487 -0.19560 0.000001000.00000 54 D8 0.16252 -0.20961 0.000001000.00000 55 D9 0.14942 -0.20559 0.000001000.00000 56 D10 0.15260 -0.19854 0.000001000.00000 57 D11 0.16026 -0.21255 0.000001000.00000 58 D12 0.14715 -0.20853 0.000001000.00000 59 D13 0.17035 -0.21105 0.000001000.00000 60 D14 0.17801 -0.22506 0.000001000.00000 61 D15 0.16490 -0.22104 0.000001000.00000 62 D16 0.05602 0.01020 0.000001000.00000 63 D17 0.06976 -0.05377 0.000001000.00000 64 D18 0.04996 -0.00040 0.000001000.00000 65 D19 0.06371 -0.06436 0.000001000.00000 66 D20 -0.02417 -0.04458 0.000001000.00000 67 D21 0.05442 -0.11143 0.000001000.00000 68 D22 -0.01712 -0.07211 0.000001000.00000 69 D23 -0.01077 -0.10719 0.000001000.00000 70 D24 0.06782 -0.17404 0.000001000.00000 71 D25 -0.00372 -0.13472 0.000001000.00000 72 D26 0.03482 0.07180 0.000001000.00000 73 D27 -0.29045 0.19904 0.000001000.00000 74 D28 0.07028 0.11401 0.000001000.00000 75 D29 0.01591 0.07131 0.000001000.00000 76 D30 -0.30937 0.19854 0.000001000.00000 77 D31 0.05137 0.11352 0.000001000.00000 78 D32 0.03256 0.06597 0.000001000.00000 79 D33 -0.29272 0.19321 0.000001000.00000 80 D34 0.06801 0.10818 0.000001000.00000 81 D35 -0.12118 0.07395 0.000001000.00000 82 D36 0.18646 -0.05312 0.000001000.00000 83 D37 -0.03498 0.01903 0.000001000.00000 84 D38 -0.18673 0.07071 0.000001000.00000 85 D39 0.12091 -0.05636 0.000001000.00000 86 D40 -0.10053 0.01579 0.000001000.00000 87 D41 -0.11943 0.06347 0.000001000.00000 88 D42 0.18821 -0.06360 0.000001000.00000 89 D43 -0.03324 0.00854 0.000001000.00000 RFO step: Lambda0=2.884895856D-03 Lambda=-4.48004202D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.08882608 RMS(Int)= 0.00636572 Iteration 2 RMS(Cart)= 0.00621433 RMS(Int)= 0.00161050 Iteration 3 RMS(Cart)= 0.00004121 RMS(Int)= 0.00160997 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00160997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 0.00050 0.00000 0.00104 0.00104 2.05964 R2 2.84861 0.00220 0.00000 0.00731 0.00695 2.85556 R3 2.06822 0.00211 0.00000 0.00497 0.00497 2.07319 R4 2.07268 0.00248 0.00000 0.00822 0.00822 2.08090 R5 3.04348 -0.00880 0.00000 -0.08652 -0.08701 2.95647 R6 2.53706 -0.00325 0.00000 -0.00956 -0.00961 2.52745 R7 2.05726 0.00019 0.00000 0.00035 0.00035 2.05761 R8 2.81340 0.00514 0.00000 0.03022 0.03082 2.84422 R9 2.06204 0.00047 0.00000 0.00228 0.00228 2.06432 R10 2.04829 0.00434 0.00000 0.01239 0.01239 2.06068 R11 3.12950 -0.02427 0.00000 -0.17946 -0.17967 2.94983 R12 2.06169 0.00248 0.00000 0.00703 0.00703 2.06872 R13 2.06421 0.00124 0.00000 0.00390 0.00390 2.06812 R14 2.86789 0.00498 0.00000 0.03369 0.03422 2.90211 R15 2.08133 -0.00242 0.00000 -0.00738 -0.00738 2.07395 R16 2.10905 -0.00127 0.00000 0.00200 0.00200 2.11105 A1 2.02271 -0.00107 0.00000 -0.02129 -0.02052 2.00219 A2 1.81659 -0.00228 0.00000 -0.02098 -0.01923 1.79736 A3 2.03486 -0.00066 0.00000 -0.00475 -0.00941 2.02545 A4 1.87354 -0.00232 0.00000 -0.01869 -0.02026 1.85329 A5 1.84136 0.00365 0.00000 0.04618 0.04834 1.88970 A6 1.86355 0.00259 0.00000 0.01852 0.01882 1.88237 A7 2.04574 -0.00273 0.00000 -0.01273 -0.01098 2.03476 A8 2.08502 0.00013 0.00000 0.00501 0.00709 2.09211 A9 2.13721 0.00214 0.00000 0.00350 -0.00062 2.13659 A10 2.09121 0.00099 0.00000 -0.00078 0.00013 2.09133 A11 2.08831 -0.00214 0.00000 0.00748 0.00357 2.09188 A12 2.07865 0.00131 0.00000 0.00667 0.00783 2.08647 A13 1.94347 0.00399 0.00000 -0.00390 -0.00645 1.93702 A14 2.03281 -0.01022 0.00000 -0.07494 -0.07765 1.95516 A15 1.88383 0.00365 0.00000 0.05751 0.05450 1.93833 A16 1.98879 -0.00455 0.00000 -0.04323 -0.04725 1.94154 A17 1.92018 0.00188 0.00000 0.02778 0.02837 1.94855 A18 1.67100 0.00693 0.00000 0.06186 0.06414 1.73515 A19 1.77735 0.00271 0.00000 0.03310 0.03500 1.81235 A20 1.87421 0.00437 0.00000 0.03278 0.03311 1.90732 A21 1.95535 0.00011 0.00000 0.00585 0.00252 1.95788 A22 1.94079 -0.00285 0.00000 -0.02489 -0.02667 1.91411 A23 1.99493 0.00019 0.00000 -0.01414 -0.01441 1.98053 A24 1.91448 -0.00375 0.00000 -0.02558 -0.02441 1.89007 A25 1.82194 0.00749 0.00000 0.04607 0.04458 1.86652 A26 2.31522 -0.01995 0.00000 -0.07299 -0.07241 2.24281 A27 1.62314 0.00927 0.00000 0.05300 0.05745 1.68058 A28 2.04889 0.00644 0.00000 0.00291 0.00241 2.05131 A29 1.97648 -0.01177 0.00000 -0.07716 -0.07847 1.89801 A30 1.57595 0.00854 0.00000 0.04447 0.04683 1.62278 D1 1.16919 -0.00325 0.00000 -0.19732 -0.19609 0.97309 D2 -2.16018 -0.00602 0.00000 -0.22260 -0.22100 -2.38118 D3 -0.88350 0.00174 0.00000 -0.14857 -0.14877 -1.03227 D4 2.07032 -0.00103 0.00000 -0.17385 -0.17368 1.89664 D5 -2.93036 0.00046 0.00000 -0.15448 -0.15392 -3.08428 D6 0.02346 -0.00230 0.00000 -0.17976 -0.17883 -0.15537 D7 2.54482 -0.00362 0.00000 0.12985 0.13001 2.67483 D8 -1.69773 -0.00385 0.00000 0.13005 0.13082 -1.56691 D9 0.40548 -0.00556 0.00000 0.12341 0.12397 0.52946 D10 -1.46577 -0.00234 0.00000 0.13812 0.13780 -1.32797 D11 0.57487 -0.00257 0.00000 0.13831 0.13860 0.71348 D12 2.67808 -0.00428 0.00000 0.13167 0.13176 2.80984 D13 0.52392 -0.00219 0.00000 0.14599 0.14656 0.67048 D14 2.56456 -0.00242 0.00000 0.14619 0.14736 2.71192 D15 -1.61542 -0.00412 0.00000 0.13955 0.14052 -1.47490 D16 0.28056 -0.00556 0.00000 -0.05867 -0.05800 0.22257 D17 -3.10160 -0.00461 0.00000 0.00546 0.00598 -3.09562 D18 -2.66919 -0.00245 0.00000 -0.03101 -0.03040 -2.69959 D19 0.23183 -0.00150 0.00000 0.03312 0.03358 0.26541 D20 -2.94142 -0.00216 0.00000 0.02901 0.03089 -2.91053 D21 1.02106 0.01069 0.00000 0.17264 0.16977 1.19083 D22 -0.83212 0.00495 0.00000 0.09826 0.10006 -0.73206 D23 -0.03867 -0.00126 0.00000 0.09165 0.09363 0.05496 D24 -2.35937 0.01160 0.00000 0.23528 0.23251 -2.12686 D25 2.07063 0.00586 0.00000 0.16089 0.16280 2.23344 D26 1.18021 -0.00724 0.00000 -0.11975 -0.12020 1.06001 D27 -1.47106 0.00276 0.00000 -0.07400 -0.07467 -1.54573 D28 -3.09716 -0.01540 0.00000 -0.17613 -0.17448 3.01155 D29 -2.97919 0.00107 0.00000 -0.07160 -0.07203 -3.05121 D30 0.65272 0.01107 0.00000 -0.02585 -0.02649 0.62623 D31 -0.97337 -0.00709 0.00000 -0.12799 -0.12630 -1.09967 D32 -0.91815 -0.00016 0.00000 -0.08206 -0.08324 -1.00139 D33 2.71376 0.00984 0.00000 -0.03631 -0.03770 2.67606 D34 1.08766 -0.00832 0.00000 -0.13845 -0.13751 0.95015 D35 -0.94874 0.00561 0.00000 -0.01230 -0.01099 -0.95974 D36 1.79213 -0.01153 0.00000 -0.07773 -0.07770 1.71443 D37 -2.68933 -0.00460 0.00000 -0.06897 -0.06749 -2.75682 D38 -2.95905 0.00195 0.00000 -0.04939 -0.04799 -3.00705 D39 -0.21818 -0.01519 0.00000 -0.11482 -0.11470 -0.33288 D40 1.58354 -0.00827 0.00000 -0.10606 -0.10449 1.47905 D41 1.13091 0.00867 0.00000 0.01550 0.01572 1.14663 D42 -2.41140 -0.00847 0.00000 -0.04993 -0.05099 -2.46239 D43 -0.60968 -0.00154 0.00000 -0.04117 -0.04078 -0.65046 Item Value Threshold Converged? Maximum Force 0.024267 0.000450 NO RMS Force 0.006447 0.000300 NO Maximum Displacement 0.257664 0.001800 NO RMS Displacement 0.089764 0.001200 NO Predicted change in Energy=-2.168820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.856151 1.156317 1.237705 2 6 0 -0.506360 1.460607 -0.493286 3 6 0 0.332678 0.623425 0.444032 4 1 0 0.035314 2.274869 -0.990440 5 1 0 -1.228996 1.941473 0.184304 6 6 0 0.256379 -0.711482 0.475943 7 1 0 0.528022 -1.247875 1.383721 8 6 0 -0.414773 -1.450745 -0.650273 9 1 0 -0.604684 -2.491191 -0.376911 10 1 0 0.152695 -1.383533 -1.579022 11 6 0 -1.315223 0.675442 -1.578137 12 1 0 -2.167653 1.327991 -1.792506 13 1 0 -0.700931 0.564579 -2.477064 14 6 0 -1.722564 -0.724910 -1.096943 15 1 0 -2.741074 -0.851395 -0.708200 16 1 0 -1.920674 -1.367563 -1.988963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.223816 0.000000 3 C 1.089916 1.511100 0.000000 4 H 2.624798 1.097085 2.207579 0.000000 5 H 2.464541 1.101165 2.059984 1.757742 0.000000 6 C 2.104443 2.497828 1.337467 3.334283 3.054434 7 H 2.430871 3.453835 2.103079 4.276580 3.833753 8 C 3.460706 2.917019 2.461375 3.768089 3.587007 9 H 4.247981 3.954733 3.354613 4.847819 4.511457 10 H 3.857414 3.114853 2.855350 3.707306 4.009246 11 C 3.588186 1.564495 2.609109 2.174283 2.171744 12 H 4.284279 2.113163 3.427852 2.528429 2.272712 13 H 4.071139 2.185429 3.099131 2.382688 3.042626 14 C 3.954664 2.572943 2.901143 3.478527 2.999133 15 H 4.556038 3.222652 3.598706 4.190646 3.298948 16 H 4.948951 3.497982 3.867957 4.253263 4.018859 6 7 8 9 10 6 C 0.000000 7 H 1.088838 0.000000 8 C 1.505097 2.251034 0.000000 9 H 2.153173 2.434889 1.092393 0.000000 10 H 2.164551 2.989501 1.090463 1.801554 0.000000 11 C 2.934747 3.983630 2.488456 3.460545 2.528668 12 H 3.896312 4.897977 3.478312 4.362675 3.575186 13 H 3.356341 4.438578 2.735065 3.709128 2.308744 14 C 2.527917 3.390033 1.560983 2.210848 2.045185 15 H 3.225910 3.901323 2.402967 2.713456 3.068452 16 H 3.353470 4.169584 2.016617 2.364969 2.113566 11 12 13 14 15 11 C 0.000000 12 H 1.094720 0.000000 13 H 1.094402 1.789607 0.000000 14 C 1.535728 2.212762 2.147382 0.000000 15 H 2.262979 2.500851 3.048942 1.097488 0.000000 16 H 2.170073 2.713965 2.336491 1.117117 1.606187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.527592 -0.480247 -0.202074 2 6 0 -0.984559 1.108999 -0.005337 3 6 0 -1.465391 -0.323528 -0.014765 4 1 0 -1.509711 1.764518 0.700429 5 1 0 -1.251061 1.465998 -1.012358 6 6 0 -0.623405 -1.362270 -0.044622 7 1 0 -0.953505 -2.315315 -0.454875 8 6 0 0.833300 -1.155343 0.272411 9 1 0 1.424246 -2.027472 -0.016546 10 1 0 0.991425 -0.900718 1.320873 11 6 0 0.554448 1.315900 0.185171 12 1 0 0.752846 2.273438 -0.306938 13 1 0 0.778662 1.397207 1.253269 14 6 0 1.371812 0.150698 -0.391614 15 1 0 1.804009 0.280482 -1.392035 16 1 0 2.373448 0.135362 0.102795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6637107 4.5186170 2.5327542 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6514042584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983986 0.000940 0.001053 -0.178241 Ang= 20.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.612104241 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003226032 0.000859356 0.001960425 2 6 -0.002082476 -0.003893206 -0.004308163 3 6 -0.002044390 -0.000420503 0.002335746 4 1 0.003040830 0.000412304 0.002360988 5 1 -0.000153709 0.004327103 -0.001809629 6 6 -0.000603257 0.004487809 0.000797118 7 1 0.011280626 -0.002430345 -0.004801685 8 6 -0.025676295 0.009949012 0.022601933 9 1 0.001397156 -0.002327803 -0.004093398 10 1 0.011391516 -0.009267035 0.002807251 11 6 0.001134535 0.008361361 0.019790669 12 1 -0.002834464 -0.005139946 -0.008096799 13 1 -0.000894761 0.002081751 -0.001651164 14 6 -0.000682828 -0.029395441 -0.053048281 15 1 0.011700411 0.008381029 0.031634186 16 1 -0.001746864 0.014014556 -0.006479198 ------------------------------------------------------------------- Cartesian Forces: Max 0.053048281 RMS 0.012493915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015054860 RMS 0.004481447 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00158 0.00653 0.01600 0.01851 0.02016 Eigenvalues --- 0.02287 0.03015 0.03669 0.04491 0.04882 Eigenvalues --- 0.05315 0.05934 0.06507 0.06784 0.07654 Eigenvalues --- 0.08435 0.08957 0.09980 0.10117 0.11164 Eigenvalues --- 0.11770 0.12484 0.12849 0.15595 0.15795 Eigenvalues --- 0.18067 0.18381 0.22029 0.23622 0.36011 Eigenvalues --- 0.36014 0.36142 0.36159 0.36239 0.36246 Eigenvalues --- 0.37215 0.37230 0.37245 0.37253 0.38943 Eigenvalues --- 0.42036 0.477331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D30 D1 D24 D2 D33 1 0.21974 0.21865 -0.21724 0.21721 0.21491 D3 D4 D5 D6 D27 1 0.21255 0.21111 0.21000 0.20855 0.20373 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00675 -0.00088 0.00281 -0.00158 2 R2 0.03440 -0.00503 -0.01879 0.00653 3 R3 -0.00812 -0.00050 0.01878 0.01600 4 R4 -0.00889 -0.00278 0.01146 0.01851 5 R5 -0.08862 0.00436 -0.01373 0.02016 6 R6 -0.00732 0.00030 0.00987 0.02287 7 R7 -0.00651 -0.00035 -0.00434 0.03015 8 R8 0.03472 -0.01984 -0.00598 0.03669 9 R9 -0.00689 -0.00353 -0.00931 0.04491 10 R10 -0.00661 -0.00535 -0.00377 0.04882 11 R11 -0.10218 -0.08205 -0.00522 0.05315 12 R12 -0.00564 -0.00084 0.00096 0.05934 13 R13 -0.00557 -0.00143 -0.00504 0.06507 14 R14 -0.00076 -0.00629 -0.01439 0.06784 15 R15 -0.00627 -0.00004 0.00611 0.07654 16 R16 -0.01075 -0.00026 0.00484 0.08435 17 A1 -0.03629 0.00885 0.00035 0.08957 18 A2 -0.00341 0.00815 -0.00046 0.09980 19 A3 -0.01851 -0.00448 -0.00082 0.10117 20 A4 -0.01186 -0.00255 0.00392 0.11164 21 A5 0.06225 -0.00883 -0.00521 0.11770 22 A6 0.00542 -0.00050 -0.00157 0.12484 23 A7 0.01447 -0.00186 -0.00949 0.12849 24 A8 0.01226 -0.00203 0.00079 0.15595 25 A9 -0.02485 0.00367 0.00081 0.15795 26 A10 0.00202 0.00401 0.00137 0.18067 27 A11 -0.00438 -0.01752 0.00387 0.18381 28 A12 0.00401 0.00187 -0.00114 0.22029 29 A13 -0.02083 0.03600 0.00056 0.23622 30 A14 -0.01413 0.01480 -0.00018 0.36011 31 A15 -0.02230 -0.02940 0.00035 0.36014 32 A16 -0.02236 0.01462 0.00260 0.36142 33 A17 0.02382 -0.01227 -0.00106 0.36159 34 A18 0.06365 -0.03142 0.00044 0.36239 35 A19 0.06616 -0.00688 0.00082 0.36246 36 A20 0.00824 -0.00949 0.00017 0.37215 37 A21 -0.01380 0.01145 0.00047 0.37230 38 A22 -0.02474 -0.01094 -0.00169 0.37245 39 A23 -0.02462 0.00708 -0.00153 0.37253 40 A24 -0.00896 0.00716 0.00163 0.38943 41 A25 -0.01565 -0.01298 0.00249 0.42036 42 A26 0.13728 -0.03287 0.00068 0.47733 43 A27 -0.11580 0.02447 0.000001000.00000 44 A28 0.04982 0.00162 0.000001000.00000 45 A29 0.08725 0.01474 0.000001000.00000 46 A30 -0.25618 0.04049 0.000001000.00000 47 D1 -0.17839 0.21865 0.000001000.00000 48 D2 -0.16661 0.21721 0.000001000.00000 49 D3 -0.14513 0.21255 0.000001000.00000 50 D4 -0.13335 0.21111 0.000001000.00000 51 D5 -0.13994 0.21000 0.000001000.00000 52 D6 -0.12816 0.20855 0.000001000.00000 53 D7 0.14102 -0.16868 0.000001000.00000 54 D8 0.15050 -0.18917 0.000001000.00000 55 D9 0.13596 -0.17924 0.000001000.00000 56 D10 0.13203 -0.16828 0.000001000.00000 57 D11 0.14151 -0.18877 0.000001000.00000 58 D12 0.12697 -0.17884 0.000001000.00000 59 D13 0.15234 -0.17597 0.000001000.00000 60 D14 0.16182 -0.19646 0.000001000.00000 61 D15 0.14728 -0.18652 0.000001000.00000 62 D16 0.06750 0.00027 0.000001000.00000 63 D17 0.07855 -0.07493 0.000001000.00000 64 D18 0.05529 0.00171 0.000001000.00000 65 D19 0.06634 -0.07349 0.000001000.00000 66 D20 -0.03132 -0.08467 0.000001000.00000 67 D21 0.02458 -0.14247 0.000001000.00000 68 D22 -0.03208 -0.09574 0.000001000.00000 69 D23 -0.02050 -0.15944 0.000001000.00000 70 D24 0.03540 -0.21724 0.000001000.00000 71 D25 -0.02126 -0.17051 0.000001000.00000 72 D26 0.04614 0.11695 0.000001000.00000 73 D27 -0.30286 0.20373 0.000001000.00000 74 D28 0.09287 0.13874 0.000001000.00000 75 D29 0.01995 0.13296 0.000001000.00000 76 D30 -0.32906 0.21974 0.000001000.00000 77 D31 0.06667 0.15475 0.000001000.00000 78 D32 0.03763 0.12813 0.000001000.00000 79 D33 -0.31137 0.21491 0.000001000.00000 80 D34 0.08436 0.14992 0.000001000.00000 81 D35 -0.12185 0.01740 0.000001000.00000 82 D36 0.21682 -0.06998 0.000001000.00000 83 D37 -0.01900 -0.01048 0.000001000.00000 84 D38 -0.18049 0.01341 0.000001000.00000 85 D39 0.15817 -0.07398 0.000001000.00000 86 D40 -0.07764 -0.01448 0.000001000.00000 87 D41 -0.12621 0.01753 0.000001000.00000 88 D42 0.21245 -0.06986 0.000001000.00000 89 D43 -0.02337 -0.01036 0.000001000.00000 RFO step: Lambda0=2.133285801D-03 Lambda=-3.12967094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.10041713 RMS(Int)= 0.01402998 Iteration 2 RMS(Cart)= 0.01253493 RMS(Int)= 0.00303262 Iteration 3 RMS(Cart)= 0.00024434 RMS(Int)= 0.00302171 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00302171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 0.00030 0.00000 0.00107 0.00107 2.06071 R2 2.85556 0.00170 0.00000 0.00367 0.00369 2.85925 R3 2.07319 0.00074 0.00000 0.00245 0.00245 2.07564 R4 2.08090 0.00088 0.00000 0.00502 0.00502 2.08592 R5 2.95647 -0.00068 0.00000 -0.00648 -0.00597 2.95050 R6 2.52745 0.00114 0.00000 0.00236 0.00205 2.52950 R7 2.05761 0.00001 0.00000 -0.00038 -0.00038 2.05722 R8 2.84422 0.00241 0.00000 0.02392 0.02342 2.86764 R9 2.06432 0.00095 0.00000 0.00497 0.00497 2.06929 R10 2.06068 0.00296 0.00000 0.01466 0.01466 2.07534 R11 2.94983 -0.00031 0.00000 0.04097 0.04110 2.99093 R12 2.06872 0.00073 0.00000 0.00312 0.00312 2.07184 R13 2.06812 0.00065 0.00000 0.00276 0.00276 2.07088 R14 2.90211 0.00066 0.00000 0.01172 0.01181 2.91392 R15 2.07395 -0.00062 0.00000 -0.00511 -0.00511 2.06884 R16 2.11105 -0.00258 0.00000 -0.01091 -0.01091 2.10014 A1 2.00219 -0.00126 0.00000 -0.02049 -0.01955 1.98264 A2 1.79736 -0.00070 0.00000 -0.00050 0.00068 1.79804 A3 2.02545 0.00100 0.00000 0.00087 -0.00272 2.02272 A4 1.85329 -0.00122 0.00000 -0.01622 -0.01685 1.83643 A5 1.88970 0.00198 0.00000 0.03119 0.03237 1.92207 A6 1.88237 -0.00017 0.00000 0.00200 0.00292 1.88530 A7 2.03476 -0.00148 0.00000 -0.01261 -0.01060 2.02415 A8 2.09211 -0.00009 0.00000 -0.00185 -0.00023 2.09188 A9 2.13659 0.00127 0.00000 0.01244 0.00887 2.14546 A10 2.09133 0.00050 0.00000 -0.00531 -0.00401 2.08732 A11 2.09188 -0.00037 0.00000 0.02455 0.01878 2.11065 A12 2.08647 0.00005 0.00000 -0.00580 -0.00475 2.08173 A13 1.93702 0.00220 0.00000 -0.01458 -0.01475 1.92227 A14 1.95516 -0.00663 0.00000 -0.06815 -0.07087 1.88429 A15 1.93833 0.00062 0.00000 0.04291 0.03814 1.97647 A16 1.94154 -0.00440 0.00000 -0.06527 -0.06959 1.87194 A17 1.94855 0.00222 0.00000 0.02708 0.02763 1.97618 A18 1.73515 0.00616 0.00000 0.08698 0.08974 1.82489 A19 1.81235 0.00273 0.00000 0.04246 0.04373 1.85609 A20 1.90732 0.00241 0.00000 0.02100 0.02142 1.92874 A21 1.95788 -0.00023 0.00000 0.01029 0.00779 1.96567 A22 1.91411 -0.00215 0.00000 -0.02471 -0.02633 1.88778 A23 1.98053 -0.00055 0.00000 -0.01944 -0.01972 1.96081 A24 1.89007 -0.00197 0.00000 -0.02653 -0.02586 1.86421 A25 1.86652 0.00525 0.00000 0.06146 0.05270 1.91923 A26 2.24281 -0.01505 0.00000 -0.15675 -0.15532 2.08749 A27 1.68058 0.00921 0.00000 0.12618 0.13287 1.81345 A28 2.05131 0.00360 0.00000 -0.00233 -0.01300 2.03830 A29 1.89801 -0.00708 0.00000 -0.04724 -0.05318 1.84483 A30 1.62278 0.00677 0.00000 0.07985 0.09041 1.71319 D1 0.97309 -0.00137 0.00000 -0.17070 -0.17058 0.80252 D2 -2.38118 -0.00300 0.00000 -0.18184 -0.18093 -2.56212 D3 -1.03227 0.00111 0.00000 -0.14140 -0.14213 -1.17440 D4 1.89664 -0.00052 0.00000 -0.15254 -0.15248 1.74415 D5 -3.08428 0.00127 0.00000 -0.14397 -0.14476 3.05415 D6 -0.15537 -0.00036 0.00000 -0.15511 -0.15511 -0.31048 D7 2.67483 -0.00285 0.00000 0.10100 0.10128 2.77611 D8 -1.56691 -0.00282 0.00000 0.10405 0.10471 -1.46220 D9 0.52946 -0.00382 0.00000 0.09149 0.09172 0.62118 D10 -1.32797 -0.00192 0.00000 0.10193 0.10166 -1.22631 D11 0.71348 -0.00189 0.00000 0.10498 0.10509 0.81857 D12 2.80984 -0.00289 0.00000 0.09243 0.09210 2.90194 D13 0.67048 -0.00244 0.00000 0.09974 0.10000 0.77049 D14 2.71192 -0.00241 0.00000 0.10279 0.10344 2.81536 D15 -1.47490 -0.00341 0.00000 0.09024 0.09045 -1.38445 D16 0.22257 -0.00341 0.00000 -0.06515 -0.06594 0.15662 D17 -3.09562 -0.00221 0.00000 0.02133 0.02044 -3.07518 D18 -2.69959 -0.00157 0.00000 -0.05248 -0.05405 -2.75363 D19 0.26541 -0.00038 0.00000 0.03401 0.03233 0.29775 D20 -2.91053 -0.00013 0.00000 0.09413 0.09566 -2.81487 D21 1.19083 0.00896 0.00000 0.24227 0.23881 1.42964 D22 -0.73206 0.00483 0.00000 0.15013 0.14992 -0.58214 D23 0.05496 0.00111 0.00000 0.18041 0.18183 0.23679 D24 -2.12686 0.01020 0.00000 0.32855 0.32498 -1.80188 D25 2.23344 0.00606 0.00000 0.23640 0.23609 2.46953 D26 1.06001 -0.00592 0.00000 -0.19099 -0.19048 0.86953 D27 -1.54573 0.00400 0.00000 -0.00934 -0.01556 -1.56129 D28 3.01155 -0.00883 0.00000 -0.17990 -0.17436 2.83719 D29 -3.05121 -0.00095 0.00000 -0.15803 -0.15804 3.07393 D30 0.62623 0.00896 0.00000 0.02362 0.01689 0.64312 D31 -1.09967 -0.00386 0.00000 -0.14694 -0.14192 -1.24159 D32 -1.00139 -0.00183 0.00000 -0.17576 -0.17597 -1.17736 D33 2.67606 0.00809 0.00000 0.00589 -0.00105 2.67502 D34 0.95015 -0.00474 0.00000 -0.16467 -0.15985 0.79030 D35 -0.95974 0.00554 0.00000 0.06562 0.06787 -0.89187 D36 1.71443 -0.00989 0.00000 -0.15111 -0.15329 1.56114 D37 -2.75682 -0.00427 0.00000 -0.08372 -0.08234 -2.83916 D38 -3.00705 0.00256 0.00000 0.01708 0.01966 -2.98739 D39 -0.33288 -0.01287 0.00000 -0.19965 -0.20150 -0.53438 D40 1.47905 -0.00725 0.00000 -0.13227 -0.13055 1.34850 D41 1.14663 0.00708 0.00000 0.08051 0.08198 1.22861 D42 -2.46239 -0.00835 0.00000 -0.13622 -0.13918 -2.60157 D43 -0.65046 -0.00273 0.00000 -0.06883 -0.06822 -0.71868 Item Value Threshold Converged? Maximum Force 0.015055 0.000450 NO RMS Force 0.004481 0.000300 NO Maximum Displacement 0.449372 0.001800 NO RMS Displacement 0.105541 0.001200 NO Predicted change in Energy=-2.133608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.946582 1.171931 1.142856 2 6 0 -0.554626 1.470267 -0.463740 3 6 0 0.356568 0.629422 0.403454 4 1 0 -0.070705 2.370152 -0.866816 5 1 0 -1.306786 1.842270 0.253398 6 6 0 0.273758 -0.705106 0.465932 7 1 0 0.671571 -1.228425 1.333693 8 6 0 -0.469005 -1.491216 -0.598544 9 1 0 -0.716478 -2.490490 -0.225339 10 1 0 0.205156 -1.621331 -1.455674 11 6 0 -1.306515 0.709411 -1.601078 12 1 0 -2.169107 1.330464 -1.869882 13 1 0 -0.666999 0.611790 -2.485614 14 6 0 -1.717856 -0.718241 -1.188396 15 1 0 -2.697720 -0.831512 -0.713433 16 1 0 -1.939529 -1.253374 -2.136857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.218959 0.000000 3 C 1.090480 1.513050 0.000000 4 H 2.551350 1.098381 2.196881 0.000000 5 H 2.513594 1.103820 2.064041 1.749696 0.000000 6 C 2.105751 2.506543 1.338554 3.369285 3.005397 7 H 2.423584 3.466593 2.101468 4.282869 3.809213 8 C 3.482630 2.965785 2.486498 3.891114 3.541159 9 H 4.248653 3.971225 3.358669 4.945134 4.398916 10 H 3.886435 3.334543 2.923212 4.044105 4.147701 11 C 3.580439 1.561338 2.605838 2.196457 2.173120 12 H 4.336962 2.145536 3.469661 2.547622 2.348161 13 H 4.010386 2.199451 3.065080 2.463312 3.070113 14 C 4.013317 2.582208 2.941669 3.514924 2.967147 15 H 4.554177 3.154899 3.565171 4.144319 3.165212 16 H 4.996825 3.483604 3.907706 4.270298 3.961905 6 7 8 9 10 6 C 0.000000 7 H 1.088635 0.000000 8 C 1.517490 2.259095 0.000000 9 H 2.155462 2.439276 1.095023 0.000000 10 H 2.129963 2.855255 1.098223 1.765948 0.000000 11 C 2.961529 4.034962 2.559151 3.532728 2.781843 12 H 3.945524 4.988011 3.531079 4.406170 3.810745 13 H 3.366135 4.445814 2.832466 3.838676 2.609264 14 C 2.589112 3.511493 1.582734 2.251911 2.141258 15 H 3.199463 3.962371 2.327140 2.629784 3.098617 16 H 3.460311 4.343176 2.141358 2.584610 2.280148 11 12 13 14 15 11 C 0.000000 12 H 1.096369 0.000000 13 H 1.095862 1.775371 0.000000 14 C 1.541979 2.205729 2.134492 0.000000 15 H 2.257833 2.508176 3.057380 1.094785 0.000000 16 H 2.130796 2.607719 2.284689 1.111344 1.667021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.571877 0.251948 -0.080281 2 6 0 -0.640148 1.343588 -0.057309 3 6 0 -1.497183 0.099325 0.024058 4 1 0 -1.022146 2.180600 0.542634 5 1 0 -0.761376 1.660805 -1.107592 6 6 0 -0.990811 -1.138226 -0.037451 7 1 0 -1.630737 -1.966741 -0.336086 8 6 0 0.488670 -1.387826 0.189729 9 1 0 0.772927 -2.364325 -0.216131 10 1 0 0.663903 -1.421911 1.273345 11 6 0 0.884139 1.140478 0.213011 12 1 0 1.394971 1.997644 -0.241238 13 1 0 1.088082 1.152592 1.289660 14 6 0 1.407662 -0.206460 -0.324930 15 1 0 1.774690 -0.216714 -1.356308 16 1 0 2.377592 -0.379170 0.189356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5840231 4.4640528 2.4659739 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9604565760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.76D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990344 -0.004414 0.002322 0.138545 Ang= -15.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.629799227 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002071447 -0.000047705 0.001623064 2 6 -0.004009564 -0.003119909 -0.004093675 3 6 -0.004894477 -0.000667180 0.003546244 4 1 0.002402607 -0.001767892 -0.000217630 5 1 -0.000606258 0.003206718 -0.002781980 6 6 -0.006216721 0.005413335 -0.003448393 7 1 0.008601609 -0.002685543 -0.005574163 8 6 -0.014959379 0.012186112 0.005007623 9 1 -0.004003541 0.000115013 -0.002396492 10 1 0.001435280 -0.004359777 0.001198083 11 6 0.004422416 0.003476068 0.018568822 12 1 -0.001164870 -0.003775801 -0.004216035 13 1 0.001590219 0.003656128 0.000389295 14 6 0.009598869 -0.022100128 -0.029782751 15 1 0.007766302 0.007411134 0.019872192 16 1 0.002108956 0.003059426 0.002305796 ------------------------------------------------------------------- Cartesian Forces: Max 0.029782751 RMS 0.008126967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019040386 RMS 0.003375154 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00231 0.00606 0.01443 0.01826 0.02049 Eigenvalues --- 0.02575 0.02964 0.03696 0.04174 0.04912 Eigenvalues --- 0.05196 0.05870 0.06061 0.06912 0.07827 Eigenvalues --- 0.08835 0.09108 0.10076 0.10451 0.11310 Eigenvalues --- 0.11980 0.12328 0.13062 0.15626 0.15953 Eigenvalues --- 0.18518 0.18608 0.22006 0.23635 0.36011 Eigenvalues --- 0.36014 0.36143 0.36159 0.36239 0.36246 Eigenvalues --- 0.37217 0.37230 0.37251 0.37257 0.39046 Eigenvalues --- 0.42229 0.478281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D3 D5 D1 D23 1 0.24002 -0.23299 -0.22728 -0.22381 0.21465 D30 D33 D25 D4 D6 1 -0.20815 -0.20520 0.19870 -0.19594 -0.19023 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00719 0.00066 -0.00052 -0.00231 2 R2 0.03538 -0.00034 -0.01543 0.00606 3 R3 -0.00886 -0.00038 0.01344 0.01443 4 R4 -0.01004 0.00186 0.00632 0.01826 5 R5 -0.08874 -0.05660 -0.00477 0.02049 6 R6 -0.00573 -0.00308 0.00814 0.02575 7 R7 -0.00673 0.00029 -0.00249 0.02964 8 R8 0.03320 0.01637 0.00307 0.03696 9 R9 -0.00789 0.00329 -0.00322 0.04174 10 R10 -0.00883 0.00529 -0.00002 0.04912 11 R11 -0.10645 -0.02965 0.00131 0.05196 12 R12 -0.00647 0.00023 -0.00164 0.05870 13 R13 -0.00635 0.00180 -0.00186 0.06061 14 R14 -0.00323 0.00579 -0.00702 0.06912 15 R15 -0.00608 0.00212 -0.00077 0.07827 16 R16 -0.01015 -0.00597 0.00194 0.08835 17 A1 -0.03114 -0.00645 -0.00388 0.09108 18 A2 -0.00355 0.00633 0.00005 0.10076 19 A3 -0.02119 -0.01702 -0.00345 0.10451 20 A4 -0.00962 0.00711 -0.00524 0.11310 21 A5 0.05737 0.01303 -0.00219 0.11980 22 A6 0.00571 -0.00095 -0.00698 0.12328 23 A7 0.01727 0.01465 -0.01420 0.13062 24 A8 0.01385 0.01109 -0.00189 0.15626 25 A9 -0.02922 -0.01878 0.00218 0.15953 26 A10 0.00233 0.00006 -0.00401 0.18518 27 A11 -0.00554 0.01717 0.00209 0.18608 28 A12 0.00314 -0.01098 -0.00181 0.22006 29 A13 -0.02100 -0.02955 -0.00120 0.23635 30 A14 -0.00296 0.00275 0.00003 0.36011 31 A15 -0.02687 0.01589 -0.00002 0.36014 32 A16 -0.01711 -0.00897 -0.00008 0.36143 33 A17 0.02265 -0.00306 -0.00044 0.36159 34 A18 0.04816 0.02506 -0.00038 0.36239 35 A19 0.06067 0.00471 -0.00012 0.36246 36 A20 0.00582 0.00494 -0.00079 0.37217 37 A21 -0.01778 -0.01456 0.00042 0.37230 38 A22 -0.02334 0.01413 0.00088 0.37251 39 A23 -0.01990 -0.01463 -0.00374 0.37257 40 A24 -0.00642 0.00660 -0.00175 0.39046 41 A25 -0.00890 0.01476 -0.00384 0.42229 42 A26 0.14662 0.04412 -0.00126 0.47828 43 A27 -0.14131 -0.05582 0.000001000.00000 44 A28 0.11204 -0.00391 0.000001000.00000 45 A29 0.10345 0.00201 0.000001000.00000 46 A30 -0.29860 -0.02331 0.000001000.00000 47 D1 -0.15538 -0.22381 0.000001000.00000 48 D2 -0.14353 -0.18676 0.000001000.00000 49 D3 -0.12833 -0.23299 0.000001000.00000 50 D4 -0.11648 -0.19594 0.000001000.00000 51 D5 -0.12202 -0.22728 0.000001000.00000 52 D6 -0.11016 -0.19023 0.000001000.00000 53 D7 0.12702 0.15760 0.000001000.00000 54 D8 0.13695 0.17965 0.000001000.00000 55 D9 0.12100 0.18177 0.000001000.00000 56 D10 0.11817 0.14550 0.000001000.00000 57 D11 0.12811 0.16755 0.000001000.00000 58 D12 0.11216 0.16967 0.000001000.00000 59 D13 0.13994 0.16024 0.000001000.00000 60 D14 0.14987 0.18229 0.000001000.00000 61 D15 0.13392 0.18441 0.000001000.00000 62 D16 0.08018 -0.00914 0.000001000.00000 63 D17 0.07947 0.07099 0.000001000.00000 64 D18 0.06777 -0.04780 0.000001000.00000 65 D19 0.06705 0.03233 0.000001000.00000 66 D20 -0.04145 0.13422 0.000001000.00000 67 D21 -0.00774 0.15958 0.000001000.00000 68 D22 -0.04978 0.11826 0.000001000.00000 69 D23 -0.04220 0.21465 0.000001000.00000 70 D24 -0.00849 0.24002 0.000001000.00000 71 D25 -0.05053 0.19870 0.000001000.00000 72 D26 0.06614 -0.11205 0.000001000.00000 73 D27 -0.28835 -0.17827 0.000001000.00000 74 D28 0.11043 -0.13131 0.000001000.00000 75 D29 0.03359 -0.14193 0.000001000.00000 76 D30 -0.32090 -0.20815 0.000001000.00000 77 D31 0.07788 -0.16120 0.000001000.00000 78 D32 0.05378 -0.13898 0.000001000.00000 79 D33 -0.30071 -0.20520 0.000001000.00000 80 D34 0.09807 -0.15825 0.000001000.00000 81 D35 -0.12345 -0.04582 0.000001000.00000 82 D36 0.23742 0.03974 0.000001000.00000 83 D37 -0.00838 0.01098 0.000001000.00000 84 D38 -0.17520 -0.03099 0.000001000.00000 85 D39 0.18568 0.05457 0.000001000.00000 86 D40 -0.06012 0.02582 0.000001000.00000 87 D41 -0.13139 -0.04412 0.000001000.00000 88 D42 0.22949 0.04144 0.000001000.00000 89 D43 -0.01631 0.01269 0.000001000.00000 RFO step: Lambda0=1.101131386D-04 Lambda=-2.06215625D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.06883638 RMS(Int)= 0.00674122 Iteration 2 RMS(Cart)= 0.00534093 RMS(Int)= 0.00153916 Iteration 3 RMS(Cart)= 0.00004802 RMS(Int)= 0.00153812 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00153812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06071 -0.00004 0.00000 -0.00022 -0.00022 2.06049 R2 2.85925 -0.00230 0.00000 -0.00931 -0.00987 2.84939 R3 2.07564 -0.00031 0.00000 -0.00078 -0.00078 2.07486 R4 2.08592 -0.00031 0.00000 0.00017 0.00017 2.08609 R5 2.95050 -0.00790 0.00000 -0.08801 -0.08740 2.86310 R6 2.52950 -0.00179 0.00000 -0.00453 -0.00563 2.52387 R7 2.05722 -0.00001 0.00000 -0.00045 -0.00045 2.05677 R8 2.86764 -0.00301 0.00000 0.00010 -0.00053 2.86711 R9 2.06929 -0.00002 0.00000 0.00100 0.00100 2.07030 R10 2.07534 0.00047 0.00000 0.00570 0.00570 2.08104 R11 2.99093 -0.01904 0.00000 -0.18877 -0.18826 2.80267 R12 2.07184 -0.00019 0.00000 0.00022 0.00022 2.07206 R13 2.07088 0.00029 0.00000 0.00168 0.00168 2.07256 R14 2.91392 -0.00057 0.00000 0.00434 0.00537 2.91929 R15 2.06884 0.00090 0.00000 0.00076 0.00076 2.06960 R16 2.10014 -0.00386 0.00000 -0.01676 -0.01676 2.08337 A1 1.98264 0.00056 0.00000 -0.00996 -0.01036 1.97228 A2 1.79804 0.00168 0.00000 0.03191 0.03260 1.83063 A3 2.02272 -0.00244 0.00000 -0.03151 -0.03185 1.99087 A4 1.83643 -0.00055 0.00000 -0.00456 -0.00461 1.83182 A5 1.92207 0.00122 0.00000 0.01778 0.01797 1.94004 A6 1.88530 -0.00036 0.00000 0.00008 0.00000 1.88529 A7 2.02415 0.00099 0.00000 0.00756 0.00813 2.03228 A8 2.09188 0.00044 0.00000 0.00672 0.00734 2.09922 A9 2.14546 -0.00140 0.00000 -0.00672 -0.00845 2.13701 A10 2.08732 0.00050 0.00000 0.00404 0.00476 2.09208 A11 2.11065 0.00229 0.00000 0.02079 0.01824 2.12889 A12 2.08173 -0.00269 0.00000 -0.02079 -0.02013 2.06160 A13 1.92227 0.00277 0.00000 0.01104 0.01148 1.93374 A14 1.88429 -0.00026 0.00000 -0.00320 -0.00389 1.88040 A15 1.97647 -0.00035 0.00000 0.01078 0.01057 1.98705 A16 1.87194 -0.00106 0.00000 -0.02862 -0.02848 1.84346 A17 1.97618 -0.00159 0.00000 -0.02023 -0.02064 1.95554 A18 1.82489 0.00032 0.00000 0.02904 0.02949 1.85437 A19 1.85609 0.00036 0.00000 0.01897 0.01885 1.87494 A20 1.92874 -0.00032 0.00000 -0.00267 -0.00305 1.92569 A21 1.96567 0.00162 0.00000 0.01584 0.01669 1.98236 A22 1.88778 -0.00073 0.00000 -0.01835 -0.01826 1.86952 A23 1.96081 -0.00117 0.00000 -0.02492 -0.02581 1.93500 A24 1.86421 0.00013 0.00000 0.00928 0.00936 1.87357 A25 1.91923 0.00302 0.00000 0.03713 0.03410 1.95332 A26 2.08749 -0.00558 0.00000 -0.12834 -0.13219 1.95530 A27 1.81345 -0.00043 0.00000 0.04973 0.04942 1.86287 A28 2.03830 -0.00222 0.00000 -0.04175 -0.05060 1.98770 A29 1.84483 0.00094 0.00000 0.02348 0.02114 1.86598 A30 1.71319 0.00587 0.00000 0.10883 0.11399 1.82717 D1 0.80252 0.00024 0.00000 -0.04427 -0.04433 0.75819 D2 -2.56212 0.00042 0.00000 -0.00491 -0.00429 -2.56641 D3 -1.17440 -0.00033 0.00000 -0.05287 -0.05297 -1.22737 D4 1.74415 -0.00015 0.00000 -0.01351 -0.01293 1.73122 D5 3.05415 0.00024 0.00000 -0.05807 -0.05764 2.99651 D6 -0.31048 0.00042 0.00000 -0.01871 -0.01760 -0.32808 D7 2.77611 -0.00162 0.00000 0.02453 0.02515 2.80126 D8 -1.46220 -0.00244 0.00000 0.01217 0.01255 -1.44964 D9 0.62118 -0.00142 0.00000 0.03263 0.03366 0.65484 D10 -1.22631 -0.00185 0.00000 -0.00112 -0.00097 -1.22728 D11 0.81857 -0.00267 0.00000 -0.01348 -0.01357 0.80500 D12 2.90194 -0.00166 0.00000 0.00699 0.00754 2.90948 D13 0.77049 -0.00206 0.00000 0.00282 0.00305 0.77353 D14 2.81536 -0.00288 0.00000 -0.00954 -0.00955 2.80581 D15 -1.38445 -0.00187 0.00000 0.01092 0.01156 -1.37289 D16 0.15662 -0.00285 0.00000 -0.07707 -0.07742 0.07920 D17 -3.07518 -0.00186 0.00000 -0.02597 -0.02544 -3.10063 D18 -2.75363 -0.00309 0.00000 -0.11790 -0.11894 -2.87257 D19 0.29775 -0.00211 0.00000 -0.06680 -0.06696 0.23078 D20 -2.81487 0.00324 0.00000 0.12222 0.12171 -2.69316 D21 1.42964 0.00314 0.00000 0.15230 0.15181 1.58145 D22 -0.58214 0.00310 0.00000 0.11270 0.11186 -0.47028 D23 0.23679 0.00438 0.00000 0.17442 0.17404 0.41083 D24 -1.80188 0.00428 0.00000 0.20449 0.20414 -1.59774 D25 2.46953 0.00425 0.00000 0.16489 0.16419 2.63372 D26 0.86953 -0.00364 0.00000 -0.08618 -0.08522 0.78431 D27 -1.56129 0.00296 0.00000 0.09187 0.08852 -1.47277 D28 2.83719 -0.00151 0.00000 -0.01896 -0.01708 2.82010 D29 3.07393 -0.00148 0.00000 -0.07896 -0.07807 2.99586 D30 0.64312 0.00512 0.00000 0.09909 0.09566 0.73878 D31 -1.24159 0.00066 0.00000 -0.01174 -0.00994 -1.25153 D32 -1.17736 -0.00335 0.00000 -0.10579 -0.10503 -1.28239 D33 2.67502 0.00325 0.00000 0.07226 0.06870 2.74372 D34 0.79030 -0.00122 0.00000 -0.03857 -0.03690 0.75341 D35 -0.89187 -0.00001 0.00000 -0.01371 -0.01372 -0.90559 D36 1.56114 -0.00800 0.00000 -0.22658 -0.22670 1.33444 D37 -2.83916 -0.00134 0.00000 -0.09940 -0.10035 -2.93951 D38 -2.98739 -0.00080 0.00000 -0.03176 -0.03128 -3.01867 D39 -0.53438 -0.00879 0.00000 -0.24463 -0.24426 -0.77864 D40 1.34850 -0.00213 0.00000 -0.11746 -0.11791 1.23060 D41 1.22861 0.00067 0.00000 -0.00111 -0.00059 1.22802 D42 -2.60157 -0.00733 0.00000 -0.21399 -0.21357 -2.81514 D43 -0.71868 -0.00066 0.00000 -0.08681 -0.08722 -0.80590 Item Value Threshold Converged? Maximum Force 0.019040 0.000450 NO RMS Force 0.003375 0.000300 NO Maximum Displacement 0.263439 0.001800 NO RMS Displacement 0.071535 0.001200 NO Predicted change in Energy=-1.497230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.921883 1.176394 1.133384 2 6 0 -0.596765 1.476253 -0.457336 3 6 0 0.320398 0.640063 0.398906 4 1 0 -0.120910 2.394581 -0.825803 5 1 0 -1.389111 1.821710 0.229298 6 6 0 0.259068 -0.693875 0.423569 7 1 0 0.750988 -1.244390 1.223293 8 6 0 -0.523133 -1.481491 -0.610715 9 1 0 -0.838000 -2.449606 -0.205928 10 1 0 0.160571 -1.715682 -1.441636 11 6 0 -1.256040 0.710996 -1.586598 12 1 0 -2.132003 1.287697 -1.906571 13 1 0 -0.580399 0.645591 -2.448048 14 6 0 -1.656340 -0.731338 -1.204618 15 1 0 -2.558315 -0.792276 -0.586427 16 1 0 -1.923586 -1.248617 -2.140808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.219594 0.000000 3 C 1.090364 1.507830 0.000000 4 H 2.531761 1.097967 2.184719 0.000000 5 H 2.564078 1.103912 2.085061 1.746354 0.000000 6 C 2.107384 2.493571 1.335574 3.353188 3.013702 7 H 2.428473 3.470280 2.101471 4.266275 3.868981 8 C 3.492035 2.962633 2.496371 3.902817 3.516629 9 H 4.247213 3.941290 3.354662 4.936051 4.328658 10 H 3.946444 3.425032 2.993772 4.165662 4.207930 11 C 3.515430 1.515088 2.536220 2.168360 2.132808 12 H 4.310445 2.119621 3.427670 2.537271 2.323573 13 H 3.919854 2.157128 2.986069 2.429356 3.034049 14 C 3.968996 2.560192 2.891283 3.503200 2.940336 15 H 4.352607 3.001760 3.362954 4.019241 2.977476 16 H 4.969678 3.466907 3.879783 4.272208 3.915350 6 7 8 9 10 6 C 0.000000 7 H 1.088398 0.000000 8 C 1.517208 2.245704 0.000000 9 H 2.163889 2.453589 1.095554 0.000000 10 H 2.129033 2.769938 1.101238 1.750075 0.000000 11 C 2.882705 3.968272 2.509283 3.474250 2.813639 12 H 3.882448 4.951682 3.454868 4.305121 3.806882 13 H 3.277965 4.338590 2.811325 3.830627 2.671612 14 C 2.514197 3.457341 1.483108 2.149304 2.079971 15 H 2.994565 3.798813 2.148854 2.418885 2.996064 16 H 3.412879 4.297737 2.087267 2.522822 2.247377 11 12 13 14 15 11 C 0.000000 12 H 1.096485 0.000000 13 H 1.096752 1.764362 0.000000 14 C 1.544822 2.189862 2.144692 0.000000 15 H 2.226227 2.500162 3.073311 1.095185 0.000000 16 H 2.143093 2.555620 2.342343 1.102475 1.739893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.712548 -1.917265 -0.053934 2 6 0 -1.461890 0.287959 -0.081368 3 6 0 -0.961358 -1.130605 0.022046 4 1 0 -2.379367 0.462388 0.495989 5 1 0 -1.762674 0.406349 -1.136893 6 6 0 0.338558 -1.435676 -0.008103 7 1 0 0.650113 -2.463761 -0.182986 8 6 0 1.415757 -0.378543 0.146926 9 1 0 2.345776 -0.697066 -0.336652 10 1 0 1.652435 -0.295411 1.219213 11 6 0 -0.413520 1.337183 0.227731 12 1 0 -0.758053 2.283415 -0.206112 13 1 0 -0.333909 1.488831 1.311027 14 6 0 0.995556 0.974570 -0.291396 15 1 0 1.120051 1.113934 -1.370520 16 1 0 1.699550 1.689254 0.165844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7306275 4.5775216 2.5334628 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8953217882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890814 0.001020 -0.003066 -0.454356 Ang= 54.05 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639240097 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000700733 -0.000993991 0.000874089 2 6 0.000905939 0.004261879 0.010398474 3 6 -0.003580052 0.001724221 0.005328396 4 1 0.002323021 -0.001381233 -0.000745050 5 1 0.000744658 0.003001097 -0.000540032 6 6 -0.002475372 -0.000863971 -0.000596991 7 1 0.006000159 -0.001132674 -0.004036904 8 6 0.025605990 -0.010735721 0.011214520 9 1 -0.001385946 -0.000463363 0.000775059 10 1 0.003931303 -0.004047830 0.002615363 11 6 -0.006457116 -0.003950066 -0.004178254 12 1 -0.000949853 -0.002930639 -0.004191875 13 1 0.001433814 0.001179102 -0.000371600 14 6 -0.021680644 0.007807159 -0.023345120 15 1 0.000705887 0.006710197 0.005085856 16 1 -0.004421056 0.001815831 0.001714067 ------------------------------------------------------------------- Cartesian Forces: Max 0.025605990 RMS 0.007171611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033090500 RMS 0.004191759 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00794 0.00052 0.01197 0.01773 0.02016 Eigenvalues --- 0.02807 0.02978 0.03791 0.04153 0.04749 Eigenvalues --- 0.05041 0.05866 0.05968 0.07396 0.07982 Eigenvalues --- 0.08793 0.09188 0.09842 0.10315 0.11292 Eigenvalues --- 0.11969 0.12379 0.15740 0.16001 0.17763 Eigenvalues --- 0.18785 0.18961 0.22002 0.23599 0.36011 Eigenvalues --- 0.36014 0.36146 0.36160 0.36239 0.36249 Eigenvalues --- 0.37220 0.37230 0.37254 0.37259 0.39064 Eigenvalues --- 0.42243 0.477991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D23 D25 D21 D20 1 0.35352 0.32462 0.27826 0.24924 0.22034 D39 D42 D36 D5 D18 1 -0.20252 -0.19769 -0.19125 -0.19013 -0.18141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00683 -0.00069 0.01358 -0.00794 2 R2 0.03566 0.00313 -0.01059 0.00052 3 R3 -0.00824 -0.00034 -0.00460 0.01197 4 R4 -0.00940 0.00105 0.00190 0.01773 5 R5 -0.08419 0.03205 -0.00122 0.02016 6 R6 -0.00624 0.00187 0.00225 0.02807 7 R7 -0.00639 0.00041 -0.00029 0.02978 8 R8 0.03402 0.00614 0.00073 0.03791 9 R9 -0.00754 0.00415 -0.00076 0.04153 10 R10 -0.00897 0.00880 0.00120 0.04749 11 R11 -0.08539 0.13724 -0.00009 0.05041 12 R12 -0.00589 0.00118 -0.00032 0.05866 13 R13 -0.00595 0.00369 0.00072 0.05968 14 R14 -0.00535 -0.00487 0.00218 0.07396 15 R15 -0.00560 0.00390 -0.00165 0.07982 16 R16 -0.00722 -0.01430 -0.00035 0.08793 17 A1 -0.02910 -0.03249 -0.00051 0.09188 18 A2 -0.01179 0.04104 -0.00082 0.09842 19 A3 -0.01462 -0.02311 -0.00133 0.10315 20 A4 -0.01085 0.00634 0.00089 0.11292 21 A5 0.05788 -0.00269 0.00073 0.11969 22 A6 0.00548 0.01952 0.00245 0.12379 23 A7 0.01591 0.01082 -0.00118 0.15740 24 A8 0.01330 -0.00220 0.00180 0.16001 25 A9 -0.02890 0.00927 0.03204 0.17763 26 A10 0.00423 -0.00362 0.00373 0.18785 27 A11 -0.01044 0.03074 -0.01186 0.18961 28 A12 0.00598 -0.02373 -0.00174 0.22002 29 A13 -0.02424 -0.02796 0.00090 0.23599 30 A14 -0.00796 0.01069 -0.00046 0.36011 31 A15 -0.02082 -0.00686 0.00011 0.36014 32 A16 -0.01452 -0.01686 0.00139 0.36146 33 A17 0.02350 -0.01254 -0.00099 0.36160 34 A18 0.04649 0.05808 -0.00008 0.36239 35 A19 0.05784 0.03376 0.00140 0.36249 36 A20 0.01058 -0.00242 0.00100 0.37220 37 A21 -0.01957 -0.02128 0.00049 0.37230 38 A22 -0.02344 -0.00036 -0.00202 0.37254 39 A23 -0.01576 -0.02378 0.00163 0.37259 40 A24 -0.01071 0.01451 0.00327 0.39064 41 A25 -0.00839 -0.00670 -0.00068 0.42243 42 A26 0.16857 -0.04854 0.00100 0.47799 43 A27 -0.13596 0.03677 0.000001000.00000 44 A28 0.14803 -0.05900 0.000001000.00000 45 A29 0.09874 0.04637 0.000001000.00000 46 A30 -0.31851 0.04801 0.000001000.00000 47 D1 -0.15783 -0.13634 0.000001000.00000 48 D2 -0.15419 -0.02612 0.000001000.00000 49 D3 -0.12421 -0.15219 0.000001000.00000 50 D4 -0.12057 -0.04197 0.000001000.00000 51 D5 -0.11539 -0.19013 0.000001000.00000 52 D6 -0.11176 -0.07991 0.000001000.00000 53 D7 0.12413 0.13821 0.000001000.00000 54 D8 0.13480 0.15573 0.000001000.00000 55 D9 0.11520 0.15805 0.000001000.00000 56 D10 0.12253 0.07055 0.000001000.00000 57 D11 0.13320 0.08807 0.000001000.00000 58 D12 0.11360 0.09039 0.000001000.00000 59 D13 0.14367 0.08792 0.000001000.00000 60 D14 0.15433 0.10545 0.000001000.00000 61 D15 0.13473 0.10776 0.000001000.00000 62 D16 0.08666 -0.06570 0.000001000.00000 63 D17 0.07964 0.03995 0.000001000.00000 64 D18 0.08286 -0.18141 0.000001000.00000 65 D19 0.07584 -0.07575 0.000001000.00000 66 D20 -0.05176 0.22034 0.000001000.00000 67 D21 -0.01701 0.24924 0.000001000.00000 68 D22 -0.05720 0.17398 0.000001000.00000 69 D23 -0.05869 0.32462 0.000001000.00000 70 D24 -0.02394 0.35352 0.000001000.00000 71 D25 -0.06413 0.27826 0.000001000.00000 72 D26 0.06504 -0.09394 0.000001000.00000 73 D27 -0.27480 0.03419 0.000001000.00000 74 D28 0.09778 -0.01957 0.000001000.00000 75 D29 0.03437 -0.14883 0.000001000.00000 76 D30 -0.30547 -0.02071 0.000001000.00000 77 D31 0.06710 -0.07447 0.000001000.00000 78 D32 0.05604 -0.14156 0.000001000.00000 79 D33 -0.28380 -0.01344 0.000001000.00000 80 D34 0.08877 -0.06720 0.000001000.00000 81 D35 -0.11420 -0.06677 0.000001000.00000 82 D36 0.24108 -0.19125 0.000001000.00000 83 D37 -0.00509 -0.13539 0.000001000.00000 84 D38 -0.16392 -0.07804 0.000001000.00000 85 D39 0.19135 -0.20252 0.000001000.00000 86 D40 -0.05481 -0.14665 0.000001000.00000 87 D41 -0.12104 -0.07321 0.000001000.00000 88 D42 0.23424 -0.19769 0.000001000.00000 89 D43 -0.01193 -0.14182 0.000001000.00000 RFO step: Lambda0=1.017936673D-02 Lambda=-1.48005776D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11428781 RMS(Int)= 0.01174049 Iteration 2 RMS(Cart)= 0.01086867 RMS(Int)= 0.00145323 Iteration 3 RMS(Cart)= 0.00010434 RMS(Int)= 0.00144927 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 -0.00029 0.00000 -0.00096 -0.00096 2.05953 R2 2.84939 0.00269 0.00000 0.00228 0.00170 2.85108 R3 2.07486 0.00010 0.00000 0.00027 0.00027 2.07513 R4 2.08609 0.00006 0.00000 -0.00221 -0.00221 2.08388 R5 2.86310 0.01322 0.00000 0.09425 0.09331 2.95641 R6 2.52387 0.00123 0.00000 0.00475 0.00502 2.52888 R7 2.05677 0.00032 0.00000 0.00011 0.00011 2.05688 R8 2.86711 -0.00174 0.00000 -0.02178 -0.02083 2.84628 R9 2.07030 0.00110 0.00000 -0.00239 -0.00239 2.06791 R10 2.08104 0.00133 0.00000 -0.00479 -0.00479 2.07624 R11 2.80267 0.03309 0.00000 0.11116 0.11162 2.91429 R12 2.07206 0.00044 0.00000 -0.00017 -0.00017 2.07189 R13 2.07256 0.00110 0.00000 -0.00095 -0.00095 2.07161 R14 2.91929 -0.00116 0.00000 -0.01087 -0.01096 2.90833 R15 2.06960 0.00192 0.00000 0.00028 0.00028 2.06988 R16 2.08337 -0.00124 0.00000 0.00422 0.00422 2.08760 A1 1.97228 -0.00236 0.00000 0.00306 0.00481 1.97708 A2 1.83063 0.00096 0.00000 -0.00545 -0.00323 1.82741 A3 1.99087 0.00151 0.00000 0.02617 0.01987 2.01075 A4 1.83182 -0.00012 0.00000 -0.00967 -0.01054 1.82129 A5 1.94004 0.00014 0.00000 -0.01408 -0.01162 1.92842 A6 1.88529 -0.00010 0.00000 -0.00297 -0.00207 1.88323 A7 2.03228 -0.00032 0.00000 -0.01791 -0.01611 2.01617 A8 2.09922 -0.00201 0.00000 -0.01941 -0.01743 2.08179 A9 2.13701 0.00258 0.00000 0.02883 0.02396 2.16097 A10 2.09208 -0.00046 0.00000 -0.00093 -0.00031 2.09178 A11 2.12889 0.00197 0.00000 -0.00911 -0.01358 2.11531 A12 2.06160 -0.00149 0.00000 0.00721 0.00774 2.06934 A13 1.93374 -0.00062 0.00000 0.03419 0.03543 1.96917 A14 1.88040 -0.00020 0.00000 -0.00333 -0.00380 1.87660 A15 1.98705 -0.00221 0.00000 -0.01554 -0.01806 1.96899 A16 1.84346 -0.00139 0.00000 0.00342 0.00310 1.84656 A17 1.95554 0.00159 0.00000 0.00573 0.00622 1.96176 A18 1.85437 0.00297 0.00000 -0.02656 -0.02599 1.82838 A19 1.87494 0.00337 0.00000 -0.00258 -0.00043 1.87451 A20 1.92569 -0.00029 0.00000 -0.00289 -0.00188 1.92381 A21 1.98236 -0.00192 0.00000 0.01654 0.01090 1.99325 A22 1.86952 -0.00111 0.00000 -0.02144 -0.02230 1.84722 A23 1.93500 -0.00172 0.00000 0.00760 0.00867 1.94367 A24 1.87357 0.00163 0.00000 0.00048 0.00266 1.87623 A25 1.95332 -0.00234 0.00000 -0.01431 -0.01648 1.93685 A26 1.95530 0.00212 0.00000 -0.03890 -0.03922 1.91609 A27 1.86287 0.00286 0.00000 0.04871 0.05003 1.91290 A28 1.98770 -0.00294 0.00000 -0.00114 -0.00218 1.98552 A29 1.86598 0.00059 0.00000 -0.00656 -0.00560 1.86037 A30 1.82717 0.00027 0.00000 0.02091 0.02115 1.84832 D1 0.75819 0.00075 0.00000 0.24187 0.24264 1.00083 D2 -2.56641 0.00202 0.00000 0.18708 0.18837 -2.37804 D3 -1.22737 0.00146 0.00000 0.25504 0.25473 -0.97264 D4 1.73122 0.00273 0.00000 0.20025 0.20046 1.93168 D5 2.99651 0.00015 0.00000 0.24810 0.24857 -3.03810 D6 -0.32808 0.00143 0.00000 0.19331 0.19430 -0.13378 D7 2.80126 0.00071 0.00000 -0.17633 -0.17622 2.62504 D8 -1.44964 0.00115 0.00000 -0.20492 -0.20396 -1.65360 D9 0.65484 0.00172 0.00000 -0.19501 -0.19432 0.46052 D10 -1.22728 -0.00116 0.00000 -0.16202 -0.16270 -1.38998 D11 0.80500 -0.00072 0.00000 -0.19061 -0.19043 0.61456 D12 2.90948 -0.00015 0.00000 -0.18071 -0.18080 2.72869 D13 0.77353 -0.00129 0.00000 -0.18285 -0.18252 0.59102 D14 2.80581 -0.00084 0.00000 -0.21144 -0.21025 2.59556 D15 -1.37289 -0.00028 0.00000 -0.20154 -0.20061 -1.57350 D16 0.07920 -0.00015 0.00000 0.00795 0.00793 0.08713 D17 -3.10063 0.00060 0.00000 -0.08074 -0.08021 3.10235 D18 -2.87257 -0.00167 0.00000 0.06437 0.06376 -2.80881 D19 0.23078 -0.00092 0.00000 -0.02433 -0.02438 0.20641 D20 -2.69316 0.00240 0.00000 -0.14501 -0.14519 -2.83835 D21 1.58145 0.00450 0.00000 -0.16535 -0.16597 1.41548 D22 -0.47028 0.00224 0.00000 -0.12093 -0.12138 -0.59165 D23 0.41083 0.00316 0.00000 -0.23238 -0.23238 0.17845 D24 -1.59774 0.00525 0.00000 -0.25272 -0.25316 -1.85090 D25 2.63372 0.00300 0.00000 -0.20830 -0.20857 2.42515 D26 0.78431 -0.00002 0.00000 0.10562 0.10488 0.88919 D27 -1.47277 0.00420 0.00000 0.15252 0.15207 -1.32070 D28 2.82010 0.00114 0.00000 0.11929 0.11914 2.93925 D29 2.99586 -0.00137 0.00000 0.14457 0.14386 3.13972 D30 0.73878 0.00286 0.00000 0.19147 0.19104 0.92982 D31 -1.25153 -0.00020 0.00000 0.15824 0.15812 -1.09341 D32 -1.28239 -0.00048 0.00000 0.13613 0.13561 -1.14678 D33 2.74372 0.00374 0.00000 0.18302 0.18280 2.92651 D34 0.75341 0.00068 0.00000 0.14979 0.14987 0.90328 D35 -0.90559 0.00099 0.00000 0.06857 0.06990 -0.83569 D36 1.33444 -0.00066 0.00000 0.00075 0.00088 1.33532 D37 -2.93951 -0.00155 0.00000 0.02151 0.02198 -2.91753 D38 -3.01867 -0.00077 0.00000 0.05460 0.05602 -2.96265 D39 -0.77864 -0.00241 0.00000 -0.01323 -0.01300 -0.79164 D40 1.23060 -0.00331 0.00000 0.00754 0.00810 1.23869 D41 1.22802 0.00054 0.00000 0.07592 0.07655 1.30457 D42 -2.81514 -0.00111 0.00000 0.00809 0.00753 -2.80760 D43 -0.80590 -0.00200 0.00000 0.02886 0.02863 -0.77727 Item Value Threshold Converged? Maximum Force 0.033091 0.000450 NO RMS Force 0.004192 0.000300 NO Maximum Displacement 0.330171 0.001800 NO RMS Displacement 0.119072 0.001200 NO Predicted change in Energy=-3.590472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.770220 1.149750 1.265595 2 6 0 -0.521873 1.478047 -0.496074 3 6 0 0.294718 0.621261 0.439531 4 1 0 0.053809 2.295978 -0.949317 5 1 0 -1.252281 1.986136 0.155379 6 6 0 0.242809 -0.715782 0.461362 7 1 0 0.599690 -1.257607 1.335318 8 6 0 -0.447730 -1.487733 -0.632183 9 1 0 -0.677105 -2.518316 -0.344511 10 1 0 0.250906 -1.561386 -1.476948 11 6 0 -1.317879 0.695605 -1.592302 12 1 0 -2.215406 1.280373 -1.825913 13 1 0 -0.738982 0.651691 -2.522201 14 6 0 -1.676073 -0.749228 -1.201474 15 1 0 -2.511598 -0.821624 -0.496905 16 1 0 -2.014918 -1.251155 -2.125397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.209244 0.000000 3 C 1.089856 1.508727 0.000000 4 H 2.594787 1.098112 2.188975 0.000000 5 H 2.454105 1.102742 2.082506 1.738455 0.000000 6 C 2.098847 2.512829 1.338228 3.331131 3.103108 7 H 2.414396 3.477887 2.103708 4.259755 3.917131 8 C 3.470055 2.969827 2.479447 3.829959 3.651756 9 H 4.259330 4.002247 3.378772 4.906878 4.568457 10 H 3.891206 3.285947 2.904953 3.898268 4.184372 11 C 3.568470 1.564467 2.595060 2.203667 2.173513 12 H 4.299819 2.162314 3.444907 2.636136 2.313272 13 H 4.107694 2.198907 3.137087 2.409598 3.035399 14 C 3.959406 2.605863 2.907774 3.511318 3.082671 15 H 4.214623 3.040969 3.291540 4.062688 3.145611 16 H 5.002016 3.511755 3.926731 4.271411 4.032816 6 7 8 9 10 6 C 0.000000 7 H 1.088456 0.000000 8 C 1.506186 2.240783 0.000000 9 H 2.178257 2.457929 1.094289 0.000000 10 H 2.114748 2.850047 1.098701 1.749095 0.000000 11 C 2.940289 4.007875 2.538888 3.506688 2.751072 12 H 3.906288 4.935533 3.494579 4.357862 3.778897 13 H 3.425719 4.507540 2.869518 3.846441 2.640103 14 C 2.539341 3.445702 1.542177 2.204993 2.109202 15 H 2.918259 3.636926 2.172913 2.503468 3.023104 16 H 3.474951 4.337368 2.177553 2.562615 2.377118 11 12 13 14 15 11 C 0.000000 12 H 1.096396 0.000000 13 H 1.096249 1.749253 0.000000 14 C 1.539023 2.190909 2.141269 0.000000 15 H 2.219649 2.504472 3.068330 1.095336 0.000000 16 H 2.135399 2.557053 2.325143 1.104708 1.755897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.566816 -2.016936 -0.222664 2 6 0 -1.492540 0.179989 -0.001837 3 6 0 -0.880165 -1.198866 -0.005736 4 1 0 -2.323520 0.283779 0.708479 5 1 0 -1.966075 0.278729 -0.992824 6 6 0 0.438113 -1.428216 -0.025613 7 1 0 0.814080 -2.401406 -0.335913 8 6 0 1.426876 -0.318483 0.218183 9 1 0 2.437338 -0.568498 -0.119350 10 1 0 1.501472 -0.174737 1.304882 11 6 0 -0.478103 1.359099 0.166011 12 1 0 -0.896376 2.228222 -0.355292 13 1 0 -0.405375 1.649265 1.220656 14 6 0 0.945250 1.041784 -0.325893 15 1 0 1.050568 1.063396 -1.415939 16 1 0 1.598117 1.846354 0.057268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5807846 4.5544440 2.4914122 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.0281010188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999522 0.006477 -0.000584 -0.030234 Ang= 3.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639080914 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001488105 0.000120955 -0.000360526 2 6 -0.007616023 -0.003717305 -0.003489212 3 6 -0.006198710 -0.001021542 0.006039862 4 1 0.002327133 -0.001930509 -0.001111116 5 1 0.000456698 0.001398665 -0.000594041 6 6 -0.007654833 0.003867007 0.002366327 7 1 0.007810653 -0.000906766 -0.003691537 8 6 0.002647867 0.002884105 -0.011930887 9 1 -0.002489797 0.000672954 0.002463120 10 1 0.003810455 -0.005355662 -0.000051413 11 6 0.005763080 0.005880340 0.008399328 12 1 -0.001457841 -0.002395628 -0.001417424 13 1 0.003058953 0.000672133 0.000620553 14 6 -0.001918682 -0.004296847 -0.005169269 15 1 -0.000208705 0.005402730 0.002696773 16 1 0.000181647 -0.001274630 0.005229462 ------------------------------------------------------------------- Cartesian Forces: Max 0.011930887 RMS 0.004123578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007630788 RMS 0.001996853 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01078 0.00468 0.01210 0.01793 0.02060 Eigenvalues --- 0.02890 0.02939 0.03770 0.04194 0.04733 Eigenvalues --- 0.04996 0.05797 0.06171 0.07448 0.07921 Eigenvalues --- 0.08721 0.09098 0.09962 0.10359 0.11488 Eigenvalues --- 0.11797 0.12483 0.15596 0.15898 0.17864 Eigenvalues --- 0.18990 0.19352 0.22014 0.23679 0.36011 Eigenvalues --- 0.36014 0.36148 0.36161 0.36239 0.36249 Eigenvalues --- 0.37220 0.37231 0.37257 0.37265 0.39043 Eigenvalues --- 0.42188 0.478211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D23 D25 D21 D39 1 0.32709 0.29843 0.27114 0.24279 -0.23689 D42 D36 D20 D22 D40 1 -0.22704 -0.22291 0.21413 0.18684 -0.16848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00580 -0.00148 0.00731 -0.01078 2 R2 0.03680 0.00355 0.00510 0.00468 3 R3 -0.00678 -0.00074 0.00270 0.01210 4 R4 -0.00732 0.00102 0.00246 0.01793 5 R5 -0.10272 0.07827 0.00041 0.02060 6 R6 -0.01226 0.00472 -0.00038 0.02890 7 R7 -0.00558 0.00030 0.00143 0.02939 8 R8 0.03496 0.00253 -0.00347 0.03770 9 R9 -0.00599 0.00323 0.00329 0.04194 10 R10 -0.00688 0.00465 -0.00181 0.04733 11 R11 -0.11165 0.15489 -0.00008 0.04996 12 R12 -0.00417 0.00089 -0.00010 0.05797 13 R13 -0.00414 0.00208 -0.00141 0.06171 14 R14 -0.00449 -0.00665 0.00182 0.07448 15 R15 -0.00400 0.00122 -0.00558 0.07921 16 R16 -0.00548 -0.00957 0.00077 0.08721 17 A1 -0.03684 -0.02790 0.00178 0.09098 18 A2 -0.01702 0.03857 0.00034 0.09962 19 A3 -0.00739 -0.01787 -0.00188 0.10359 20 A4 -0.01467 0.00346 -0.00981 0.11488 21 A5 0.06717 -0.00402 -0.00111 0.11797 22 A6 0.00398 0.01548 0.00309 0.12483 23 A7 0.01311 0.00477 -0.00057 0.15596 24 A8 0.01351 -0.00723 -0.00055 0.15898 25 A9 -0.02622 0.02116 -0.00214 0.17864 26 A10 0.00406 -0.00232 -0.00064 0.18990 27 A11 -0.01008 0.03704 -0.00599 0.19352 28 A12 0.00602 -0.02553 -0.00195 0.22014 29 A13 -0.02753 -0.01701 0.00013 0.23679 30 A14 -0.01547 0.00076 -0.00028 0.36011 31 A15 -0.01294 0.00873 0.00044 0.36014 32 A16 -0.01946 -0.01607 0.00190 0.36148 33 A17 0.02196 -0.01436 0.00197 0.36161 34 A18 0.05783 0.04179 -0.00032 0.36239 35 A19 0.06301 0.02974 0.00042 0.36249 36 A20 0.01347 -0.00080 0.00000 0.37220 37 A21 -0.01569 -0.01680 0.00058 0.37231 38 A22 -0.02655 -0.00605 0.00165 0.37257 39 A23 -0.02169 -0.01672 -0.00401 0.37265 40 A24 -0.01392 0.01090 -0.00161 0.39043 41 A25 -0.00401 0.00121 0.00096 0.42188 42 A26 0.16336 -0.09499 -0.00256 0.47821 43 A27 -0.11431 0.06393 0.000001000.00000 44 A28 0.13697 -0.05193 0.000001000.00000 45 A29 0.08118 0.03182 0.000001000.00000 46 A30 -0.29094 0.06267 0.000001000.00000 47 D1 -0.19733 -0.11515 0.000001000.00000 48 D2 -0.19311 -0.02630 0.000001000.00000 49 D3 -0.15282 -0.12853 0.000001000.00000 50 D4 -0.14860 -0.03969 0.000001000.00000 51 D5 -0.14215 -0.16388 0.000001000.00000 52 D6 -0.13793 -0.07503 0.000001000.00000 53 D7 0.14752 0.14402 0.000001000.00000 54 D8 0.15777 0.15283 0.000001000.00000 55 D9 0.13871 0.15464 0.000001000.00000 56 D10 0.15120 0.08508 0.000001000.00000 57 D11 0.16144 0.09389 0.000001000.00000 58 D12 0.14239 0.09570 0.000001000.00000 59 D13 0.17057 0.09560 0.000001000.00000 60 D14 0.18081 0.10441 0.000001000.00000 61 D15 0.16175 0.10621 0.000001000.00000 62 D16 0.07593 -0.07432 0.000001000.00000 63 D17 0.07633 0.00947 0.000001000.00000 64 D18 0.07188 -0.16802 0.000001000.00000 65 D19 0.07228 -0.08423 0.000001000.00000 66 D20 -0.02255 0.21413 0.000001000.00000 67 D21 0.02628 0.24279 0.000001000.00000 68 D22 -0.02741 0.18684 0.000001000.00000 69 D23 -0.02229 0.29843 0.000001000.00000 70 D24 0.02655 0.32709 0.000001000.00000 71 D25 -0.02715 0.27114 0.000001000.00000 72 D26 0.04321 -0.10286 0.000001000.00000 73 D27 -0.25329 0.03440 0.000001000.00000 74 D28 0.06994 -0.02362 0.000001000.00000 75 D29 0.01285 -0.13147 0.000001000.00000 76 D30 -0.28364 0.00579 0.000001000.00000 77 D31 0.03958 -0.05223 0.000001000.00000 78 D32 0.03340 -0.13339 0.000001000.00000 79 D33 -0.26309 0.00388 0.000001000.00000 80 D34 0.06013 -0.05414 0.000001000.00000 81 D35 -0.11587 -0.05736 0.000001000.00000 82 D36 0.20381 -0.22291 0.000001000.00000 83 D37 -0.02491 -0.15450 0.000001000.00000 84 D38 -0.17085 -0.07135 0.000001000.00000 85 D39 0.14882 -0.23689 0.000001000.00000 86 D40 -0.07989 -0.16848 0.000001000.00000 87 D41 -0.11924 -0.06149 0.000001000.00000 88 D42 0.20044 -0.22704 0.000001000.00000 89 D43 -0.02828 -0.15863 0.000001000.00000 RFO step: Lambda0=3.690447759D-03 Lambda=-5.56514845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08713110 RMS(Int)= 0.00406136 Iteration 2 RMS(Cart)= 0.00509240 RMS(Int)= 0.00119897 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00119895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00043 0.00000 0.00179 0.00179 2.06132 R2 2.85108 -0.00093 0.00000 -0.00061 -0.00045 2.85064 R3 2.07513 0.00024 0.00000 0.00145 0.00145 2.07658 R4 2.08388 -0.00001 0.00000 -0.00126 -0.00126 2.08262 R5 2.95641 -0.00763 0.00000 -0.10217 -0.10197 2.85444 R6 2.52888 -0.00241 0.00000 -0.00631 -0.00632 2.52256 R7 2.05688 0.00005 0.00000 -0.00004 -0.00004 2.05684 R8 2.84628 0.00142 0.00000 -0.00385 -0.00394 2.84234 R9 2.06791 0.00054 0.00000 -0.00062 -0.00062 2.06729 R10 2.07624 0.00282 0.00000 0.00643 0.00643 2.08267 R11 2.91429 -0.00107 0.00000 -0.06933 -0.06977 2.84452 R12 2.07189 0.00022 0.00000 0.00057 0.00057 2.07246 R13 2.07161 0.00106 0.00000 0.00255 0.00255 2.07416 R14 2.90833 0.00054 0.00000 0.00349 0.00366 2.91199 R15 2.06988 0.00154 0.00000 0.00457 0.00457 2.07446 R16 2.08760 -0.00385 0.00000 -0.00663 -0.00663 2.08097 A1 1.97708 -0.00117 0.00000 -0.01460 -0.01331 1.96378 A2 1.82741 0.00072 0.00000 0.00286 0.00356 1.83097 A3 2.01075 0.00013 0.00000 0.00973 0.00627 2.01702 A4 1.82129 0.00038 0.00000 0.00258 0.00221 1.82350 A5 1.92842 -0.00030 0.00000 -0.00968 -0.00869 1.91973 A6 1.88323 0.00044 0.00000 0.01099 0.01186 1.89509 A7 2.01617 0.00100 0.00000 0.00705 0.00836 2.02454 A8 2.08179 0.00040 0.00000 0.00908 0.01048 2.09227 A9 2.16097 -0.00093 0.00000 -0.00602 -0.00990 2.15107 A10 2.09178 -0.00093 0.00000 0.00313 0.00467 2.09645 A11 2.11531 0.00170 0.00000 -0.02291 -0.02628 2.08903 A12 2.06934 -0.00053 0.00000 0.02008 0.02182 2.09117 A13 1.96917 -0.00080 0.00000 -0.00918 -0.00860 1.96057 A14 1.87660 0.00127 0.00000 0.02569 0.02727 1.90387 A15 1.96899 -0.00264 0.00000 -0.04508 -0.04917 1.91982 A16 1.84656 -0.00113 0.00000 0.00453 0.00390 1.85045 A17 1.96176 0.00079 0.00000 0.00431 0.00538 1.96715 A18 1.82838 0.00296 0.00000 0.02796 0.02844 1.85683 A19 1.87451 0.00059 0.00000 0.00089 0.00221 1.87672 A20 1.92381 -0.00101 0.00000 -0.00762 -0.00720 1.91661 A21 1.99325 0.00132 0.00000 0.01095 0.00806 2.00131 A22 1.84722 0.00061 0.00000 0.00340 0.00297 1.85019 A23 1.94367 -0.00200 0.00000 -0.01380 -0.01281 1.93086 A24 1.87623 0.00041 0.00000 0.00547 0.00624 1.88247 A25 1.93685 -0.00098 0.00000 -0.01926 -0.02357 1.91328 A26 1.91609 0.00416 0.00000 0.07431 0.07569 1.99178 A27 1.91290 -0.00325 0.00000 -0.03666 -0.03479 1.87811 A28 1.98552 -0.00423 0.00000 -0.02232 -0.02098 1.96454 A29 1.86037 0.00395 0.00000 0.02422 0.02474 1.88511 A30 1.84832 0.00028 0.00000 -0.02422 -0.02421 1.82411 D1 1.00083 -0.00011 0.00000 0.12426 0.12474 1.12556 D2 -2.37804 0.00221 0.00000 0.17431 0.17420 -2.20383 D3 -0.97264 -0.00043 0.00000 0.12639 0.12630 -0.84634 D4 1.93168 0.00189 0.00000 0.17643 0.17577 2.10745 D5 -3.03810 -0.00153 0.00000 0.10550 0.10557 -2.93253 D6 -0.13378 0.00079 0.00000 0.15554 0.15504 0.02125 D7 2.62504 0.00005 0.00000 -0.14235 -0.14254 2.48250 D8 -1.65360 0.00058 0.00000 -0.14177 -0.14153 -1.79513 D9 0.46052 0.00128 0.00000 -0.13266 -0.13314 0.32738 D10 -1.38998 -0.00177 0.00000 -0.16339 -0.16377 -1.55375 D11 0.61456 -0.00124 0.00000 -0.16282 -0.16276 0.45180 D12 2.72869 -0.00054 0.00000 -0.15371 -0.15437 2.57431 D13 0.59102 -0.00123 0.00000 -0.15930 -0.15920 0.43182 D14 2.59556 -0.00070 0.00000 -0.15872 -0.15818 2.43738 D15 -1.57350 0.00000 0.00000 -0.14961 -0.14979 -1.72330 D16 0.08713 -0.00080 0.00000 0.02448 0.02494 0.11208 D17 3.10235 0.00131 0.00000 0.02873 0.02851 3.13086 D18 -2.80881 -0.00327 0.00000 -0.02697 -0.02594 -2.83475 D19 0.20641 -0.00115 0.00000 -0.02272 -0.02237 0.18404 D20 -2.83835 0.00213 0.00000 -0.09250 -0.09159 -2.92994 D21 1.41548 0.00316 0.00000 -0.10896 -0.10864 1.30684 D22 -0.59165 0.00022 0.00000 -0.13406 -0.13192 -0.72358 D23 0.17845 0.00419 0.00000 -0.08945 -0.08922 0.08923 D24 -1.85090 0.00521 0.00000 -0.10591 -0.10627 -1.95718 D25 2.42515 0.00228 0.00000 -0.13101 -0.12956 2.29559 D26 0.88919 0.00017 0.00000 0.14070 0.13998 1.02917 D27 -1.32070 0.00328 0.00000 0.12844 0.12818 -1.19253 D28 2.93925 0.00242 0.00000 0.13625 0.13592 3.07516 D29 3.13972 -0.00254 0.00000 0.09249 0.09210 -3.05136 D30 0.92982 0.00056 0.00000 0.08023 0.08030 1.01012 D31 -1.09341 -0.00029 0.00000 0.08803 0.08804 -1.00537 D32 -1.14678 -0.00180 0.00000 0.11589 0.11622 -1.03056 D33 2.92651 0.00130 0.00000 0.10363 0.10441 3.03093 D34 0.90328 0.00045 0.00000 0.11144 0.11215 1.01543 D35 -0.83569 -0.00280 0.00000 -0.02109 -0.02013 -0.85582 D36 1.33532 -0.00127 0.00000 0.04564 0.04576 1.38108 D37 -2.91753 -0.00073 0.00000 0.01919 0.02012 -2.89741 D38 -2.96265 -0.00302 0.00000 -0.01970 -0.01905 -2.98170 D39 -0.79164 -0.00149 0.00000 0.04703 0.04683 -0.74480 D40 1.23869 -0.00095 0.00000 0.02058 0.02120 1.25989 D41 1.30457 -0.00292 0.00000 -0.01957 -0.01934 1.28523 D42 -2.80760 -0.00139 0.00000 0.04715 0.04654 -2.76106 D43 -0.77727 -0.00085 0.00000 0.02071 0.02090 -0.75637 Item Value Threshold Converged? Maximum Force 0.007631 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.255072 0.001800 NO RMS Displacement 0.087948 0.001200 NO Predicted change in Energy=-1.253759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.660290 1.142061 1.322208 2 6 0 -0.500074 1.452204 -0.539317 3 6 0 0.233082 0.607422 0.472795 4 1 0 0.161973 2.163583 -1.052314 5 1 0 -1.176349 2.085959 0.056988 6 6 0 0.193447 -0.726860 0.478599 7 1 0 0.489074 -1.278168 1.369301 8 6 0 -0.409137 -1.459425 -0.688688 9 1 0 -0.573826 -2.519410 -0.474075 10 1 0 0.294014 -1.426407 -1.536697 11 6 0 -1.322446 0.689964 -1.551403 12 1 0 -2.239128 1.264259 -1.732027 13 1 0 -0.792313 0.656044 -2.511887 14 6 0 -1.659853 -0.758057 -1.146492 15 1 0 -2.491791 -0.812699 -0.432376 16 1 0 -2.028657 -1.284461 -2.040654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.215380 0.000000 3 C 1.090801 1.508491 0.000000 4 H 2.632524 1.098878 2.180058 0.000000 5 H 2.421770 1.102077 2.084578 1.740024 0.000000 6 C 2.102970 2.503087 1.334883 3.270986 3.156905 7 H 2.426734 3.475078 2.103498 4.221003 3.976575 8 C 3.457616 2.916876 2.456287 3.685726 3.703295 9 H 4.260991 3.972835 3.365225 4.775582 4.674878 10 H 3.860638 3.148293 2.859761 3.624927 4.127774 11 C 3.520408 1.510504 2.554184 2.150382 2.134729 12 H 4.213064 2.117118 3.377055 2.652561 2.237245 13 H 4.128747 2.147162 3.156284 2.305144 2.965006 14 C 3.884327 2.568853 2.840745 3.444402 3.125791 15 H 4.103080 3.017973 3.203282 4.035473 3.220572 16 H 4.942397 3.475618 3.874547 4.202938 4.060328 6 7 8 9 10 6 C 0.000000 7 H 1.088432 0.000000 8 C 1.504101 2.252766 0.000000 9 H 2.170145 2.463426 1.093961 0.000000 10 H 2.135626 2.916306 1.102102 1.754128 0.000000 11 C 2.902797 3.960512 2.489634 3.467153 2.663116 12 H 3.843026 4.850284 3.443236 4.321091 3.700628 13 H 3.439063 4.521808 2.818880 3.779408 2.543168 14 C 2.465080 3.349271 1.505255 2.175768 2.101559 15 H 2.836855 3.514009 2.195768 2.567721 3.058900 16 H 3.405188 4.238726 2.116900 2.468968 2.380950 11 12 13 14 15 11 C 0.000000 12 H 1.096698 0.000000 13 H 1.097598 1.752536 0.000000 14 C 1.540961 2.183615 2.148630 0.000000 15 H 2.208526 2.463065 3.061013 1.097756 0.000000 16 H 2.153243 2.575951 2.348652 1.101200 1.738853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.193196 -2.226671 -0.299811 2 6 0 -1.480400 -0.058901 0.055433 3 6 0 -0.650999 -1.314826 -0.046021 4 1 0 -2.210898 -0.102103 0.875211 5 1 0 -2.093858 -0.049544 -0.860076 6 6 0 0.683876 -1.312005 -0.049866 7 1 0 1.230851 -2.183261 -0.405417 8 6 0 1.427233 -0.048635 0.287232 9 1 0 2.492016 -0.115724 0.045392 10 1 0 1.372436 0.122464 1.374592 11 6 0 -0.701008 1.233083 0.125777 12 1 0 -1.251873 1.983144 -0.454485 13 1 0 -0.684823 1.602018 1.159385 14 6 0 0.756955 1.132041 -0.362788 15 1 0 0.836196 1.146220 -1.457588 16 1 0 1.289213 2.038916 -0.035801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7158985 4.6216313 2.5776625 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4288939330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996304 0.005027 -0.000001 -0.085745 Ang= 9.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.636705606 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000252453 -0.000232294 -0.000328497 2 6 0.007719885 0.011883758 0.014671646 3 6 -0.003175899 0.001989710 0.006512529 4 1 0.002040100 -0.000206386 0.001006609 5 1 0.001610588 0.001725681 0.000422221 6 6 -0.000430176 0.001610665 0.002782022 7 1 0.007622943 -0.001236893 -0.003296164 8 6 0.009842021 -0.006578425 0.004409144 9 1 -0.001835295 -0.000697774 0.001990965 10 1 0.001448287 -0.003558485 0.001539375 11 6 -0.010763627 -0.006767918 -0.011849164 12 1 -0.001452372 -0.002648467 -0.003406392 13 1 0.000653754 -0.001289742 -0.000027530 14 6 -0.015886680 0.001796984 -0.020272692 15 1 0.005286418 0.001923286 0.005829705 16 1 -0.002427495 0.002286300 0.000016222 ------------------------------------------------------------------- Cartesian Forces: Max 0.020272692 RMS 0.006153444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025150216 RMS 0.003658285 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00921 0.00044 0.01285 0.01758 0.02069 Eigenvalues --- 0.02909 0.02949 0.03785 0.04511 0.04891 Eigenvalues --- 0.05019 0.05746 0.06277 0.07348 0.07846 Eigenvalues --- 0.08729 0.08945 0.10029 0.10141 0.11388 Eigenvalues --- 0.12458 0.12641 0.15726 0.15899 0.18450 Eigenvalues --- 0.18719 0.19858 0.22001 0.23714 0.36011 Eigenvalues --- 0.36014 0.36147 0.36163 0.36239 0.36252 Eigenvalues --- 0.37221 0.37231 0.37257 0.37267 0.38895 Eigenvalues --- 0.42102 0.477141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 D2 D6 D27 D10 1 0.27983 0.27946 0.22779 0.22540 -0.22112 D11 D12 D13 D14 D15 1 -0.21797 -0.21724 -0.20916 -0.20601 -0.20528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00531 -0.00087 0.00856 -0.00921 2 R2 0.03930 0.00070 0.00962 0.00044 3 R3 -0.00587 0.00203 -0.00559 0.01285 4 R4 -0.00602 -0.00160 0.00111 0.01758 5 R5 -0.10338 0.13912 -0.00153 0.02069 6 R6 -0.01443 0.00578 0.00155 0.02909 7 R7 -0.00504 -0.00030 0.00095 0.02949 8 R8 0.03410 -0.00220 -0.00139 0.03785 9 R9 -0.00510 0.00127 0.00109 0.04511 10 R10 -0.00623 0.00140 0.00361 0.04891 11 R11 -0.11833 0.07884 0.00056 0.05019 12 R12 -0.00302 0.00086 0.00081 0.05746 13 R13 -0.00312 0.00156 0.00044 0.06277 14 R14 -0.00697 -0.00548 -0.00028 0.07348 15 R15 -0.00314 0.00074 0.00024 0.07846 16 R16 -0.00353 -0.00827 -0.00225 0.08729 17 A1 -0.04054 -0.02960 -0.00107 0.08945 18 A2 -0.02164 0.02932 0.00028 0.10029 19 A3 -0.00059 -0.01790 0.00034 0.10141 20 A4 -0.01928 -0.00265 -0.00147 0.11388 21 A5 0.07339 -0.00597 0.00828 0.12458 22 A6 0.00224 0.03347 0.01270 0.12641 23 A7 0.00913 0.00371 -0.00084 0.15726 24 A8 0.01043 0.00241 0.00066 0.15899 25 A9 -0.02019 0.01122 0.01500 0.18450 26 A10 0.00523 -0.00093 0.00314 0.18719 27 A11 -0.00993 0.00157 0.02016 0.19858 28 A12 0.00448 0.00246 -0.00262 0.22001 29 A13 -0.02492 -0.00036 0.00313 0.23714 30 A14 -0.02285 0.02306 0.00033 0.36011 31 A15 -0.00811 -0.03101 -0.00041 0.36014 32 A16 -0.02415 -0.00457 0.00050 0.36147 33 A17 0.01940 -0.00229 -0.00067 0.36163 34 A18 0.06371 0.01891 0.00010 0.36239 35 A19 0.06716 0.03330 0.00173 0.36252 36 A20 0.01693 -0.00011 0.00091 0.37221 37 A21 -0.01449 -0.00809 0.00019 0.37231 38 A22 -0.03150 -0.01261 -0.00004 0.37257 39 A23 -0.02356 -0.01827 0.00049 0.37267 40 A24 -0.01631 0.00499 0.00319 0.38895 41 A25 0.00095 -0.02587 0.00724 0.42102 42 A26 0.15623 -0.06847 0.00213 0.47714 43 A27 -0.09826 0.05966 0.000001000.00000 44 A28 0.11235 -0.03593 0.000001000.00000 45 A29 0.06657 0.03223 0.000001000.00000 46 A30 -0.26350 0.05365 0.000001000.00000 47 D1 -0.21519 0.17403 0.000001000.00000 48 D2 -0.21764 0.27946 0.000001000.00000 49 D3 -0.16144 0.17440 0.000001000.00000 50 D4 -0.16390 0.27983 0.000001000.00000 51 D5 -0.14874 0.12237 0.000001000.00000 52 D6 -0.15120 0.22779 0.000001000.00000 53 D7 0.15887 -0.15914 0.000001000.00000 54 D8 0.16692 -0.15599 0.000001000.00000 55 D9 0.14826 -0.15526 0.000001000.00000 56 D10 0.16817 -0.22112 0.000001000.00000 57 D11 0.17621 -0.21797 0.000001000.00000 58 D12 0.15756 -0.21724 0.000001000.00000 59 D13 0.18520 -0.20916 0.000001000.00000 60 D14 0.19325 -0.20601 0.000001000.00000 61 D15 0.17459 -0.20528 0.000001000.00000 62 D16 0.06697 -0.03406 0.000001000.00000 63 D17 0.06519 -0.00491 0.000001000.00000 64 D18 0.06982 -0.14358 0.000001000.00000 65 D19 0.06804 -0.11443 0.000001000.00000 66 D20 -0.01061 -0.02069 0.000001000.00000 67 D21 0.04886 -0.02959 0.000001000.00000 68 D22 -0.01016 -0.04814 0.000001000.00000 69 D23 -0.01233 0.00812 0.000001000.00000 70 D24 0.04714 -0.00077 0.000001000.00000 71 D25 -0.01188 -0.01932 0.000001000.00000 72 D26 0.03071 0.10126 0.000001000.00000 73 D27 -0.24509 0.22540 0.000001000.00000 74 D28 0.05507 0.15933 0.000001000.00000 75 D29 0.00608 0.07471 0.000001000.00000 76 D30 -0.26971 0.19885 0.000001000.00000 77 D31 0.03045 0.13278 0.000001000.00000 78 D32 0.02588 0.07946 0.000001000.00000 79 D33 -0.24991 0.20359 0.000001000.00000 80 D34 0.05025 0.13753 0.000001000.00000 81 D35 -0.11714 0.01543 0.000001000.00000 82 D36 0.17975 -0.12488 0.000001000.00000 83 D37 -0.03798 -0.05989 0.000001000.00000 84 D38 -0.17696 -0.00848 0.000001000.00000 85 D39 0.11992 -0.14879 0.000001000.00000 86 D40 -0.09780 -0.08380 0.000001000.00000 87 D41 -0.11734 0.01356 0.000001000.00000 88 D42 0.17955 -0.12675 0.000001000.00000 89 D43 -0.03818 -0.06176 0.000001000.00000 RFO step: Lambda0=5.119678145D-03 Lambda=-1.34160884D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11077861 RMS(Int)= 0.00848138 Iteration 2 RMS(Cart)= 0.00830319 RMS(Int)= 0.00151707 Iteration 3 RMS(Cart)= 0.00005612 RMS(Int)= 0.00151590 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00151590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06132 -0.00047 0.00000 -0.00093 -0.00093 2.06038 R2 2.85064 0.00275 0.00000 0.00339 0.00341 2.85404 R3 2.07658 0.00062 0.00000 -0.00116 -0.00116 2.07542 R4 2.08262 0.00024 0.00000 0.00162 0.00162 2.08424 R5 2.85444 0.02515 0.00000 0.01862 0.01810 2.87254 R6 2.52256 0.00292 0.00000 0.00229 0.00283 2.52539 R7 2.05684 0.00000 0.00000 0.00036 0.00036 2.05720 R8 2.84234 0.00541 0.00000 0.00631 0.00683 2.84917 R9 2.06729 0.00134 0.00000 0.00259 0.00259 2.06987 R10 2.08267 -0.00036 0.00000 0.00253 0.00253 2.08520 R11 2.84452 0.01708 0.00000 0.09320 0.09332 2.93784 R12 2.07246 0.00039 0.00000 0.00041 0.00041 2.07287 R13 2.07416 0.00038 0.00000 0.00098 0.00098 2.07514 R14 2.91199 0.00064 0.00000 -0.00238 -0.00298 2.90901 R15 2.07446 -0.00031 0.00000 0.00042 0.00042 2.07488 R16 2.08097 -0.00029 0.00000 -0.00357 -0.00357 2.07739 A1 1.96378 -0.00213 0.00000 -0.01243 -0.01029 1.95349 A2 1.83097 0.00019 0.00000 0.01450 0.01601 1.84698 A3 2.01702 -0.00021 0.00000 -0.00155 -0.00730 2.00972 A4 1.82350 -0.00066 0.00000 0.00327 0.00260 1.82610 A5 1.91973 0.00144 0.00000 0.00044 0.00165 1.92138 A6 1.89509 0.00140 0.00000 -0.00265 -0.00066 1.89443 A7 2.02454 -0.00012 0.00000 -0.00064 0.00150 2.02603 A8 2.09227 -0.00034 0.00000 -0.00907 -0.00727 2.08500 A9 2.15107 0.00072 0.00000 0.01428 0.00995 2.16101 A10 2.09645 -0.00078 0.00000 -0.00427 -0.00303 2.09342 A11 2.08903 0.00248 0.00000 0.03483 0.03080 2.11983 A12 2.09117 -0.00157 0.00000 -0.02409 -0.02297 2.06819 A13 1.96057 -0.00128 0.00000 -0.01950 -0.01780 1.94278 A14 1.90387 -0.00060 0.00000 -0.01079 -0.01019 1.89368 A15 1.91982 0.00142 0.00000 0.02783 0.02297 1.94278 A16 1.85045 -0.00028 0.00000 -0.00925 -0.00999 1.84046 A17 1.96715 0.00077 0.00000 -0.01091 -0.00930 1.95784 A18 1.85683 -0.00009 0.00000 0.02321 0.02443 1.88126 A19 1.87672 0.00289 0.00000 0.00789 0.00996 1.88667 A20 1.91661 0.00127 0.00000 0.00212 0.00277 1.91938 A21 2.00131 -0.00193 0.00000 -0.00811 -0.01272 1.98860 A22 1.85019 -0.00065 0.00000 0.00242 0.00171 1.85190 A23 1.93086 -0.00144 0.00000 -0.00926 -0.00773 1.92313 A24 1.88247 -0.00006 0.00000 0.00566 0.00693 1.88941 A25 1.91328 -0.00051 0.00000 0.01756 0.01309 1.92637 A26 1.99178 -0.00302 0.00000 -0.03383 -0.03326 1.95852 A27 1.87811 0.00295 0.00000 0.01390 0.01560 1.89371 A28 1.96454 -0.00025 0.00000 -0.02097 -0.01978 1.94475 A29 1.88511 -0.00010 0.00000 0.00859 0.00952 1.89463 A30 1.82411 0.00135 0.00000 0.01858 0.01820 1.84230 D1 1.12556 -0.00085 0.00000 -0.18045 -0.18038 0.94518 D2 -2.20383 0.00068 0.00000 -0.15384 -0.15373 -2.35756 D3 -0.84634 0.00081 0.00000 -0.18670 -0.18757 -1.03391 D4 2.10745 0.00234 0.00000 -0.16009 -0.16092 1.94653 D5 -2.93253 -0.00095 0.00000 -0.19265 -0.19370 -3.12624 D6 0.02125 0.00058 0.00000 -0.16604 -0.16705 -0.14580 D7 2.48250 0.00032 0.00000 0.18352 0.18338 2.66588 D8 -1.79513 0.00179 0.00000 0.19176 0.19235 -1.60278 D9 0.32738 0.00131 0.00000 0.19505 0.19452 0.52190 D10 -1.55375 -0.00153 0.00000 0.16524 0.16446 -1.38929 D11 0.45180 -0.00007 0.00000 0.17348 0.17343 0.62524 D12 2.57431 -0.00055 0.00000 0.17677 0.17561 2.74992 D13 0.43182 -0.00079 0.00000 0.16791 0.16807 0.59989 D14 2.43738 0.00067 0.00000 0.17615 0.17703 2.61441 D15 -1.72330 0.00019 0.00000 0.17944 0.17921 -1.54409 D16 0.11208 -0.00107 0.00000 -0.03611 -0.03699 0.07509 D17 3.13086 0.00001 0.00000 0.02272 0.02153 -3.13079 D18 -2.83475 -0.00269 0.00000 -0.06470 -0.06547 -2.90022 D19 0.18404 -0.00160 0.00000 -0.00587 -0.00695 0.17708 D20 -2.92994 0.00175 0.00000 0.16776 0.16880 -2.76113 D21 1.30684 0.00326 0.00000 0.19782 0.19761 1.50445 D22 -0.72358 0.00291 0.00000 0.16032 0.16074 -0.56283 D23 0.08923 0.00289 0.00000 0.22780 0.22785 0.31707 D24 -1.95718 0.00439 0.00000 0.25786 0.25665 -1.70053 D25 2.29559 0.00404 0.00000 0.22036 0.21979 2.51537 D26 1.02917 -0.00171 0.00000 -0.12387 -0.12421 0.90496 D27 -1.19253 0.00144 0.00000 -0.08351 -0.08296 -1.27549 D28 3.07516 -0.00043 0.00000 -0.09630 -0.09624 2.97893 D29 -3.05136 -0.00170 0.00000 -0.13607 -0.13692 3.09490 D30 1.01012 0.00144 0.00000 -0.09571 -0.09567 0.91445 D31 -1.00537 -0.00042 0.00000 -0.10850 -0.10895 -1.11432 D32 -1.03056 -0.00169 0.00000 -0.13890 -0.13921 -1.16977 D33 3.03093 0.00146 0.00000 -0.09854 -0.09796 2.93297 D34 1.01543 -0.00041 0.00000 -0.11134 -0.11124 0.90420 D35 -0.85582 0.00186 0.00000 -0.05323 -0.05125 -0.90707 D36 1.38108 -0.00277 0.00000 -0.10054 -0.09987 1.28121 D37 -2.89741 -0.00133 0.00000 -0.08428 -0.08306 -2.98047 D38 -2.98170 0.00057 0.00000 -0.05058 -0.04930 -3.03100 D39 -0.74480 -0.00407 0.00000 -0.09788 -0.09792 -0.84272 D40 1.25989 -0.00262 0.00000 -0.08162 -0.08111 1.17878 D41 1.28523 0.00215 0.00000 -0.05173 -0.05112 1.23411 D42 -2.76106 -0.00249 0.00000 -0.09903 -0.09974 -2.86080 D43 -0.75637 -0.00104 0.00000 -0.08277 -0.08293 -0.83930 Item Value Threshold Converged? Maximum Force 0.025150 0.000450 NO RMS Force 0.003658 0.000300 NO Maximum Displacement 0.381290 0.001800 NO RMS Displacement 0.112447 0.001200 NO Predicted change in Energy=-6.992739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.773636 1.148304 1.248913 2 6 0 -0.567471 1.469112 -0.487834 3 6 0 0.259615 0.618367 0.446590 4 1 0 0.018817 2.289849 -0.922395 5 1 0 -1.318911 1.968894 0.146214 6 6 0 0.243599 -0.717918 0.446262 7 1 0 0.680252 -1.266786 1.278832 8 6 0 -0.441736 -1.496316 -0.648094 9 1 0 -0.694885 -2.509400 -0.317453 10 1 0 0.269012 -1.628177 -1.481782 11 6 0 -1.291400 0.706449 -1.585521 12 1 0 -2.185514 1.277408 -1.864427 13 1 0 -0.665334 0.661447 -2.486562 14 6 0 -1.679413 -0.731304 -1.195641 15 1 0 -2.520099 -0.742376 -0.489467 16 1 0 -2.041862 -1.251541 -2.093676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.217605 0.000000 3 C 1.090308 1.510294 0.000000 4 H 2.566603 1.098265 2.173926 0.000000 5 H 2.503610 1.102932 2.099022 1.741968 0.000000 6 C 2.099517 2.512662 1.336381 3.312160 3.122567 7 H 2.417080 3.487558 2.103180 4.234684 3.968514 8 C 3.474159 2.972417 2.482360 3.823924 3.661700 9 H 4.241327 3.984197 3.358237 4.889592 4.545274 10 H 3.926854 3.358696 2.960687 3.965657 4.255678 11 C 3.534631 1.520080 2.557905 2.159527 2.143229 12 H 4.297222 2.133031 3.428381 2.602218 2.296047 13 H 4.032546 2.157965 3.075835 2.359316 3.011327 14 C 3.940332 2.565003 2.877215 3.476494 3.036710 15 H 4.176759 2.950159 3.233363 3.978430 3.032809 16 H 4.985898 3.486332 3.904651 4.261424 3.988856 6 7 8 9 10 6 C 0.000000 7 H 1.088621 0.000000 8 C 1.507715 2.241559 0.000000 9 H 2.161810 2.446061 1.095330 0.000000 10 H 2.132269 2.814376 1.103442 1.749661 0.000000 11 C 2.917736 3.998198 2.540251 3.507922 2.810005 12 H 3.901436 4.956372 3.494821 4.353737 3.822767 13 H 3.366045 4.439242 2.843572 3.841897 2.669262 14 C 2.528635 3.460892 1.554636 2.214076 2.163935 15 H 2.917912 3.693796 2.216569 2.546246 3.090060 16 H 3.458232 4.334045 2.170259 2.559595 2.420002 11 12 13 14 15 11 C 0.000000 12 H 1.096916 0.000000 13 H 1.098116 1.754255 0.000000 14 C 1.539382 2.176773 2.152809 0.000000 15 H 2.193201 2.466169 3.065821 1.097978 0.000000 16 H 2.157578 2.543379 2.389291 1.099310 1.749698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.839451 -2.406622 -0.192165 2 6 0 -1.464315 -0.286345 -0.014000 3 6 0 -0.447430 -1.402945 -0.025664 4 1 0 -2.273205 -0.475792 0.704326 5 1 0 -1.955564 -0.316622 -1.001024 6 6 0 0.874253 -1.205286 -0.024889 7 1 0 1.546948 -2.028577 -0.258917 8 6 0 1.465369 0.160926 0.214380 9 1 0 2.482486 0.230336 -0.186123 10 1 0 1.566932 0.312790 1.302594 11 6 0 -0.892519 1.105911 0.198877 12 1 0 -1.566555 1.827760 -0.278440 13 1 0 -0.891730 1.351455 1.269189 14 6 0 0.539766 1.281593 -0.337213 15 1 0 0.554418 1.329712 -1.434039 16 1 0 0.924973 2.252439 0.005652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6481749 4.5511806 2.5181342 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.7325986353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996921 -0.007287 -0.005812 -0.077857 Ang= -8.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.642546283 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000405480 0.000129398 0.000054590 2 6 0.002705391 0.005611487 0.009726046 3 6 -0.003585327 0.000892502 0.004739571 4 1 0.001769259 -0.000279995 0.000206642 5 1 0.001210164 0.001300567 0.000598128 6 6 -0.002489508 0.001915355 0.000093685 7 1 0.005869357 -0.000363113 -0.003139530 8 6 -0.005148515 0.003766617 -0.003247945 9 1 -0.003012070 0.000355641 0.000967731 10 1 -0.001187230 -0.001423477 0.000750564 11 6 -0.004469638 -0.005102603 -0.007566849 12 1 -0.000660151 -0.001467585 -0.002551911 13 1 0.001112158 -0.000707344 0.000414009 14 6 0.005129318 -0.005956870 -0.005988645 15 1 0.004125054 0.000775559 0.004181950 16 1 -0.000962782 0.000553862 0.000761964 ------------------------------------------------------------------- Cartesian Forces: Max 0.009726046 RMS 0.003369655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013713812 RMS 0.002093050 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01080 0.00151 0.01218 0.01697 0.02040 Eigenvalues --- 0.02925 0.02967 0.03763 0.04361 0.04815 Eigenvalues --- 0.05002 0.05775 0.06030 0.07386 0.07808 Eigenvalues --- 0.08670 0.09049 0.09982 0.10127 0.11404 Eigenvalues --- 0.12420 0.15455 0.15814 0.15984 0.18486 Eigenvalues --- 0.18865 0.19657 0.21994 0.23627 0.36012 Eigenvalues --- 0.36014 0.36148 0.36181 0.36239 0.36255 Eigenvalues --- 0.37221 0.37230 0.37260 0.37263 0.39024 Eigenvalues --- 0.42268 0.477861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 D2 D27 D6 D18 1 0.28317 0.27929 0.23511 0.21401 -0.21011 D10 D11 D33 D39 D12 1 -0.20613 -0.19610 0.19538 -0.19388 -0.19188 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00596 -0.00107 0.00704 -0.01080 2 R2 0.03677 0.00125 0.00767 0.00151 3 R3 -0.00695 0.00278 -0.00255 0.01218 4 R4 -0.00753 -0.00108 0.00021 0.01697 5 R5 -0.09505 0.17170 -0.00068 0.02040 6 R6 -0.01020 0.00685 0.00014 0.02925 7 R7 -0.00569 0.00011 0.00007 0.02967 8 R8 0.03513 0.00107 -0.00051 0.03763 9 R9 -0.00628 0.00267 0.00019 0.04361 10 R10 -0.00780 0.00109 0.00057 0.04815 11 R11 -0.11230 0.05278 0.00008 0.05002 12 R12 -0.00442 0.00183 0.00061 0.05775 13 R13 -0.00462 0.00273 -0.00073 0.06030 14 R14 -0.00566 -0.00827 -0.00013 0.07386 15 R15 -0.00459 0.00083 -0.00149 0.07808 16 R16 -0.00481 -0.01000 -0.00036 0.08670 17 A1 -0.03213 -0.04425 0.00002 0.09049 18 A2 -0.01852 0.03696 -0.00022 0.09982 19 A3 -0.00901 -0.01946 -0.00106 0.10127 20 A4 -0.01505 -0.00275 0.00166 0.11404 21 A5 0.06692 -0.00679 0.00098 0.12420 22 A6 0.00390 0.04360 0.01571 0.15455 23 A7 0.01284 0.00378 0.00161 0.15814 24 A8 0.01292 0.00064 -0.00060 0.15984 25 A9 -0.02631 0.01723 -0.00099 0.18486 26 A10 0.00516 -0.00567 0.00062 0.18865 27 A11 -0.01107 0.01532 -0.00194 0.19657 28 A12 0.00565 -0.00600 -0.00120 0.21994 29 A13 -0.02452 -0.01312 0.00007 0.23627 30 A14 -0.01652 0.02868 0.00013 0.36012 31 A15 -0.01204 -0.02556 -0.00004 0.36014 32 A16 -0.01939 -0.00389 -0.00001 0.36148 33 A17 0.02152 -0.01271 -0.00142 0.36181 34 A18 0.05219 0.03146 0.00008 0.36239 35 A19 0.06139 0.04096 0.00089 0.36255 36 A20 0.01527 0.00447 0.00050 0.37221 37 A21 -0.01849 -0.01493 0.00014 0.37230 38 A22 -0.02696 -0.01277 -0.00071 0.37260 39 A23 -0.01726 -0.02680 -0.00020 0.37263 40 A24 -0.01494 0.00874 -0.00111 0.39024 41 A25 -0.00275 -0.02219 0.00209 0.42268 42 A26 0.16661 -0.06705 -0.00021 0.47786 43 A27 -0.11636 0.05718 0.000001000.00000 44 A28 0.14156 -0.04468 0.000001000.00000 45 A29 0.08179 0.03346 0.000001000.00000 46 A30 -0.29168 0.05340 0.000001000.00000 47 D1 -0.19162 0.12394 0.000001000.00000 48 D2 -0.19406 0.27929 0.000001000.00000 49 D3 -0.14792 0.12782 0.000001000.00000 50 D4 -0.15037 0.28317 0.000001000.00000 51 D5 -0.13439 0.05866 0.000001000.00000 52 D6 -0.13684 0.21401 0.000001000.00000 53 D7 0.14207 -0.12316 0.000001000.00000 54 D8 0.15237 -0.11313 0.000001000.00000 55 D9 0.13137 -0.10890 0.000001000.00000 56 D10 0.14892 -0.20613 0.000001000.00000 57 D11 0.15923 -0.19610 0.000001000.00000 58 D12 0.13823 -0.19188 0.000001000.00000 59 D13 0.16861 -0.18905 0.000001000.00000 60 D14 0.17891 -0.17902 0.000001000.00000 61 D15 0.15791 -0.17480 0.000001000.00000 62 D16 0.07750 -0.04947 0.000001000.00000 63 D17 0.07279 0.01781 0.000001000.00000 64 D18 0.08020 -0.21011 0.000001000.00000 65 D19 0.07548 -0.14283 0.000001000.00000 66 D20 -0.03131 0.03038 0.000001000.00000 67 D21 0.01561 0.02541 0.000001000.00000 68 D22 -0.03091 -0.01595 0.000001000.00000 69 D23 -0.03597 0.09671 0.000001000.00000 70 D24 0.01096 0.09173 0.000001000.00000 71 D25 -0.03556 0.05038 0.000001000.00000 72 D26 0.04136 0.11035 0.000001000.00000 73 D27 -0.26475 0.23511 0.000001000.00000 74 D28 0.06856 0.17284 0.000001000.00000 75 D29 0.01604 0.06328 0.000001000.00000 76 D30 -0.29008 0.18804 0.000001000.00000 77 D31 0.04324 0.12577 0.000001000.00000 78 D32 0.03604 0.07062 0.000001000.00000 79 D33 -0.27007 0.19538 0.000001000.00000 80 D34 0.06324 0.13311 0.000001000.00000 81 D35 -0.11019 -0.03456 0.000001000.00000 82 D36 0.20847 -0.17114 0.000001000.00000 83 D37 -0.01664 -0.11151 0.000001000.00000 84 D38 -0.16415 -0.05730 0.000001000.00000 85 D39 0.15451 -0.19388 0.000001000.00000 86 D40 -0.07060 -0.13425 0.000001000.00000 87 D41 -0.11410 -0.03245 0.000001000.00000 88 D42 0.20456 -0.16903 0.000001000.00000 89 D43 -0.02056 -0.10939 0.000001000.00000 RFO step: Lambda0=3.473057257D-03 Lambda=-8.12825473D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11031859 RMS(Int)= 0.00659868 Iteration 2 RMS(Cart)= 0.00778380 RMS(Int)= 0.00154008 Iteration 3 RMS(Cart)= 0.00002405 RMS(Int)= 0.00153992 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06038 -0.00009 0.00000 -0.00002 -0.00002 2.06037 R2 2.85404 -0.00122 0.00000 -0.00656 -0.00697 2.84708 R3 2.07542 0.00065 0.00000 0.00073 0.00073 2.07615 R4 2.08424 0.00011 0.00000 0.00202 0.00202 2.08626 R5 2.87254 0.01371 0.00000 0.03291 0.03191 2.90445 R6 2.52539 -0.00001 0.00000 -0.00267 -0.00250 2.52290 R7 2.05720 0.00014 0.00000 0.00123 0.00123 2.05842 R8 2.84917 0.00219 0.00000 0.00897 0.00976 2.85893 R9 2.06987 0.00066 0.00000 0.00283 0.00283 2.07270 R10 2.08520 -0.00116 0.00000 -0.00251 -0.00251 2.08270 R11 2.93784 -0.00863 0.00000 -0.11343 -0.11339 2.82445 R12 2.07287 0.00042 0.00000 0.00175 0.00175 2.07462 R13 2.07514 0.00032 0.00000 0.00177 0.00177 2.07691 R14 2.90901 -0.00012 0.00000 -0.00341 -0.00298 2.90603 R15 2.07488 -0.00048 0.00000 -0.00062 -0.00062 2.07426 R16 2.07739 -0.00056 0.00000 -0.00141 -0.00141 2.07599 A1 1.95349 -0.00055 0.00000 -0.00389 -0.00203 1.95145 A2 1.84698 0.00011 0.00000 0.00652 0.00846 1.85544 A3 2.00972 -0.00179 0.00000 -0.02884 -0.03472 1.97501 A4 1.82610 -0.00050 0.00000 0.00607 0.00519 1.83129 A5 1.92138 0.00096 0.00000 0.01254 0.01499 1.93637 A6 1.89443 0.00194 0.00000 0.01130 0.01183 1.90626 A7 2.02603 0.00065 0.00000 0.01145 0.01360 2.03963 A8 2.08500 0.00073 0.00000 0.00741 0.00996 2.09495 A9 2.16101 -0.00121 0.00000 -0.01534 -0.02034 2.14067 A10 2.09342 -0.00100 0.00000 -0.00540 -0.00400 2.08942 A11 2.11983 0.00207 0.00000 0.02551 0.02134 2.14118 A12 2.06819 -0.00103 0.00000 -0.01706 -0.01563 2.05256 A13 1.94278 -0.00047 0.00000 -0.01665 -0.01554 1.92724 A14 1.89368 0.00058 0.00000 -0.00085 -0.00019 1.89349 A15 1.94278 0.00184 0.00000 0.03330 0.03016 1.97295 A16 1.84046 0.00066 0.00000 0.00304 0.00263 1.84309 A17 1.95784 -0.00107 0.00000 -0.02270 -0.02085 1.93699 A18 1.88126 -0.00161 0.00000 0.00336 0.00315 1.88441 A19 1.88667 0.00114 0.00000 0.00960 0.01165 1.89832 A20 1.91938 0.00101 0.00000 0.00943 0.01025 1.92963 A21 1.98860 -0.00119 0.00000 -0.02955 -0.03476 1.95384 A22 1.85190 -0.00033 0.00000 0.00786 0.00695 1.85886 A23 1.92313 -0.00030 0.00000 0.00228 0.00372 1.92685 A24 1.88941 -0.00028 0.00000 0.00298 0.00469 1.89410 A25 1.92637 0.00079 0.00000 0.02179 0.01798 1.94435 A26 1.95852 -0.00200 0.00000 0.01251 0.01291 1.97142 A27 1.89371 0.00000 0.00000 -0.02313 -0.02142 1.87229 A28 1.94475 -0.00026 0.00000 0.00091 0.00186 1.94662 A29 1.89463 0.00031 0.00000 -0.00586 -0.00479 1.88984 A30 1.84230 0.00125 0.00000 -0.00928 -0.00982 1.83248 D1 0.94518 -0.00058 0.00000 -0.19057 -0.18948 0.75571 D2 -2.35756 0.00071 0.00000 -0.16441 -0.16347 -2.52103 D3 -1.03391 0.00021 0.00000 -0.19952 -0.19940 -1.23330 D4 1.94653 0.00150 0.00000 -0.17336 -0.17339 1.77315 D5 -3.12624 -0.00124 0.00000 -0.20109 -0.19942 2.95753 D6 -0.14580 0.00005 0.00000 -0.17494 -0.17341 -0.31920 D7 2.66588 0.00003 0.00000 0.18260 0.18198 2.84786 D8 -1.60278 0.00081 0.00000 0.20236 0.20265 -1.40013 D9 0.52190 0.00037 0.00000 0.19253 0.19206 0.71396 D10 -1.38929 -0.00136 0.00000 0.16444 0.16380 -1.22549 D11 0.62524 -0.00057 0.00000 0.18421 0.18448 0.80971 D12 2.74992 -0.00102 0.00000 0.17438 0.17388 2.92380 D13 0.59989 -0.00037 0.00000 0.18452 0.18495 0.78483 D14 2.61441 0.00041 0.00000 0.20428 0.20562 2.82003 D15 -1.54409 -0.00003 0.00000 0.19445 0.19502 -1.34907 D16 0.07509 -0.00156 0.00000 -0.03826 -0.03719 0.03790 D17 -3.13079 -0.00076 0.00000 0.01736 0.01882 -3.11197 D18 -2.90022 -0.00287 0.00000 -0.06550 -0.06419 -2.96441 D19 0.17708 -0.00207 0.00000 -0.00988 -0.00818 0.16890 D20 -2.76113 0.00216 0.00000 0.15676 0.15754 -2.60359 D21 1.50445 0.00128 0.00000 0.16288 0.16307 1.66752 D22 -0.56283 0.00180 0.00000 0.13958 0.14090 -0.42193 D23 0.31707 0.00295 0.00000 0.21200 0.21282 0.52989 D24 -1.70053 0.00207 0.00000 0.21811 0.21834 -1.48219 D25 2.51537 0.00259 0.00000 0.19481 0.19618 2.71155 D26 0.90496 -0.00040 0.00000 -0.09140 -0.09161 0.81335 D27 -1.27549 0.00082 0.00000 -0.11833 -0.11814 -1.39363 D28 2.97893 0.00044 0.00000 -0.09981 -0.10017 2.87876 D29 3.09490 -0.00041 0.00000 -0.10502 -0.10519 2.98972 D30 0.91445 0.00081 0.00000 -0.13195 -0.13172 0.78273 D31 -1.11432 0.00043 0.00000 -0.11344 -0.11374 -1.22806 D32 -1.16977 -0.00118 0.00000 -0.11182 -0.11154 -1.28130 D33 2.93297 0.00004 0.00000 -0.13875 -0.13807 2.79490 D34 0.90420 -0.00034 0.00000 -0.12023 -0.12009 0.78411 D35 -0.90707 -0.00035 0.00000 -0.07853 -0.07720 -0.98427 D36 1.28121 -0.00256 0.00000 -0.04535 -0.04495 1.23625 D37 -2.98047 -0.00101 0.00000 -0.05960 -0.05865 -3.03912 D38 -3.03100 -0.00078 0.00000 -0.07187 -0.07080 -3.10180 D39 -0.84272 -0.00299 0.00000 -0.03869 -0.03855 -0.88127 D40 1.17878 -0.00143 0.00000 -0.05294 -0.05224 1.12654 D41 1.23411 -0.00007 0.00000 -0.08419 -0.08388 1.15023 D42 -2.86080 -0.00227 0.00000 -0.05101 -0.05163 -2.91243 D43 -0.83930 -0.00072 0.00000 -0.06526 -0.06532 -0.90462 Item Value Threshold Converged? Maximum Force 0.013714 0.000450 NO RMS Force 0.002093 0.000300 NO Maximum Displacement 0.292695 0.001800 NO RMS Displacement 0.111288 0.001200 NO Predicted change in Energy=-4.501260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.890702 1.167056 1.161878 2 6 0 -0.628255 1.479064 -0.431389 3 6 0 0.288917 0.640701 0.420556 4 1 0 -0.135605 2.396988 -0.780314 5 1 0 -1.438074 1.826229 0.233814 6 6 0 0.271140 -0.694081 0.399990 7 1 0 0.831537 -1.253123 1.148280 8 6 0 -0.512126 -1.484913 -0.624650 9 1 0 -0.849773 -2.436806 -0.196952 10 1 0 0.165844 -1.754948 -1.450541 11 6 0 -1.238579 0.701598 -1.608386 12 1 0 -2.101726 1.261321 -1.991720 13 1 0 -0.520300 0.629286 -2.437097 14 6 0 -1.659634 -0.720322 -1.201326 15 1 0 -2.538887 -0.707604 -0.544369 16 1 0 -1.986873 -1.254436 -2.103815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.223304 0.000000 3 C 1.090300 1.506607 0.000000 4 H 2.517568 1.098652 2.169527 0.000000 5 H 2.592106 1.104003 2.103056 1.746609 0.000000 6 C 2.104319 2.494526 1.335059 3.333656 3.049752 7 H 2.420940 3.477239 2.100141 4.240065 3.933166 8 C 3.491783 2.972540 2.500472 3.903223 3.543727 9 H 4.226522 3.929130 3.339008 4.920966 4.324942 10 H 3.986008 3.482542 3.042250 4.216474 4.270180 11 C 3.524891 1.536968 2.540385 2.185544 2.167555 12 H 4.348413 2.157119 3.452451 2.573495 2.390096 13 H 3.902915 2.180973 2.970040 2.453098 3.067368 14 C 3.956153 2.548303 2.877453 3.495360 2.931491 15 H 4.264705 2.905992 3.278029 3.933182 2.870134 16 H 4.980844 3.480643 3.891428 4.302528 3.905917 6 7 8 9 10 6 C 0.000000 7 H 1.089271 0.000000 8 C 1.512881 2.236613 0.000000 9 H 2.156357 2.457144 1.096827 0.000000 10 H 2.135648 2.729258 1.102115 1.751540 0.000000 11 C 2.874151 3.963020 2.505255 3.463076 2.834068 12 H 3.895429 4.978560 3.455070 4.297059 3.812168 13 H 3.229046 4.269175 2.784756 3.811524 2.669955 14 C 2.508544 3.465611 1.494634 2.147314 2.113038 15 H 2.964498 3.810828 2.172191 2.442118 3.038691 16 H 3.417844 4.303435 2.101411 2.515376 2.304662 11 12 13 14 15 11 C 0.000000 12 H 1.097842 0.000000 13 H 1.099052 1.760323 0.000000 14 C 1.537805 2.178779 2.155610 0.000000 15 H 2.192893 2.482458 3.073172 1.097651 0.000000 16 H 2.152084 2.520871 2.410461 1.098566 1.742302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.651268 -1.967482 -0.067793 2 6 0 -1.472787 0.248487 -0.094379 3 6 0 -0.929206 -1.153422 0.000672 4 1 0 -2.389572 0.371865 0.498343 5 1 0 -1.790938 0.387241 -1.142402 6 6 0 0.379008 -1.419646 0.009761 7 1 0 0.721178 -2.449227 -0.087169 8 6 0 1.431337 -0.340581 0.140259 9 1 0 2.345095 -0.630665 -0.392590 10 1 0 1.719654 -0.260009 1.200937 11 6 0 -0.436279 1.324471 0.266424 12 1 0 -0.789611 2.294526 -0.106948 13 1 0 -0.346628 1.423642 1.357315 14 6 0 0.952117 1.001461 -0.310522 15 1 0 0.972237 1.118884 -1.401689 16 1 0 1.664715 1.746604 0.068704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7200657 4.5711551 2.5415308 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6959673651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983757 -0.004142 -0.001312 0.179452 Ang= -20.68 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.643974705 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000656702 -0.000592878 0.000450068 2 6 -0.000927666 0.001898985 0.000510435 3 6 -0.003398973 0.000711780 0.004249699 4 1 0.001280475 -0.001200078 -0.000965055 5 1 -0.000037314 0.001165673 -0.001685375 6 6 0.001233958 -0.001998212 0.000242508 7 1 0.003883606 -0.000214763 -0.003017434 8 6 0.015518074 -0.009159748 0.011295199 9 1 -0.000179045 -0.000680091 0.000652167 10 1 0.001614416 -0.002055820 0.001631981 11 6 -0.003421253 0.002526379 0.001594495 12 1 0.000313416 -0.001195081 -0.001442893 13 1 0.001393393 0.000716931 0.001754818 14 6 -0.016078579 0.006206592 -0.019292083 15 1 0.003104474 0.002666628 0.004654960 16 1 -0.003642280 0.001203702 -0.000633490 ------------------------------------------------------------------- Cartesian Forces: Max 0.019292083 RMS 0.005182291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024073874 RMS 0.002853505 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00277 0.00655 0.01197 0.01726 0.02028 Eigenvalues --- 0.02966 0.03071 0.03979 0.04394 0.04810 Eigenvalues --- 0.05076 0.05837 0.05957 0.07279 0.07891 Eigenvalues --- 0.08645 0.09105 0.09766 0.10066 0.11535 Eigenvalues --- 0.12228 0.15819 0.15962 0.16024 0.18587 Eigenvalues --- 0.18700 0.21191 0.22004 0.23546 0.36012 Eigenvalues --- 0.36014 0.36150 0.36184 0.36242 0.36256 Eigenvalues --- 0.37225 0.37232 0.37261 0.37269 0.39087 Eigenvalues --- 0.42343 0.477861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D7 D24 D14 D11 1 0.21272 0.20979 0.20855 0.20725 0.20646 D13 D10 D9 D25 D23 1 0.20432 0.20353 0.20167 0.19891 0.19633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00666 -0.00078 0.00405 -0.00277 2 R2 0.03604 0.00173 -0.00555 0.00655 3 R3 -0.00814 -0.00152 0.00528 0.01197 4 R4 -0.00911 -0.00036 0.00121 0.01726 5 R5 -0.09255 -0.08835 -0.00131 0.02028 6 R6 -0.00494 0.00027 0.00300 0.02966 7 R7 -0.00644 0.00090 -0.00117 0.03071 8 R8 0.03633 -0.00161 0.00294 0.03979 9 R9 -0.00759 0.00314 -0.00189 0.04394 10 R10 -0.00888 0.00087 0.00263 0.04810 11 R11 -0.09007 0.08462 0.00131 0.05076 12 R12 -0.00590 -0.00044 0.00020 0.05837 13 R13 -0.00616 -0.00054 0.00206 0.05957 14 R14 -0.00537 0.00069 0.00066 0.07279 15 R15 -0.00586 0.00074 0.00222 0.07891 16 R16 -0.00605 -0.00012 0.00180 0.08645 17 A1 -0.02486 0.00509 -0.00110 0.09105 18 A2 -0.01599 0.02133 0.00036 0.09766 19 A3 -0.01297 -0.01735 0.00078 0.10066 20 A4 -0.01240 0.00781 -0.00019 0.11535 21 A5 0.05999 0.00081 -0.00140 0.12228 22 A6 0.00319 -0.01554 -0.00499 0.15819 23 A7 0.01465 0.00635 -0.00900 0.15962 24 A8 0.01348 -0.00535 0.00336 0.16024 25 A9 -0.02867 -0.00238 -0.00127 0.18587 26 A10 0.00581 0.00331 -0.00296 0.18700 27 A11 -0.01293 0.00995 0.02068 0.21191 28 A12 0.00705 -0.01317 -0.00114 0.22004 29 A13 -0.02323 -0.00098 0.00349 0.23546 30 A14 -0.01161 -0.00987 0.00024 0.36012 31 A15 -0.01827 0.00635 -0.00029 0.36014 32 A16 -0.01524 -0.00505 0.00024 0.36150 33 A17 0.02500 -0.00109 0.00068 0.36184 34 A18 0.04444 0.00985 -0.00078 0.36242 35 A19 0.05637 0.00131 0.00090 0.36256 36 A20 0.01217 -0.01410 0.00002 0.37225 37 A21 -0.01943 -0.02057 -0.00023 0.37232 38 A22 -0.02394 0.00841 0.00097 0.37261 39 A23 -0.01209 0.01641 0.00140 0.37269 40 A24 -0.01363 0.01004 0.00421 0.39087 41 A25 -0.00721 0.00678 0.00145 0.42343 42 A26 0.17105 -0.02683 0.00216 0.47786 43 A27 -0.13300 0.01693 0.000001000.00000 44 A28 0.15416 -0.01979 0.000001000.00000 45 A29 0.09584 0.01774 0.000001000.00000 46 A30 -0.31360 0.00911 0.000001000.00000 47 D1 -0.16097 -0.15287 0.000001000.00000 48 D2 -0.16421 -0.16486 0.000001000.00000 49 D3 -0.12480 -0.17679 0.000001000.00000 50 D4 -0.12804 -0.18878 0.000001000.00000 51 D5 -0.11060 -0.16160 0.000001000.00000 52 D6 -0.11384 -0.17359 0.000001000.00000 53 D7 0.11767 0.20979 0.000001000.00000 54 D8 0.12887 0.21272 0.000001000.00000 55 D9 0.10672 0.20167 0.000001000.00000 56 D10 0.12291 0.20353 0.000001000.00000 57 D11 0.13411 0.20646 0.000001000.00000 58 D12 0.11196 0.19541 0.000001000.00000 59 D13 0.14368 0.20432 0.000001000.00000 60 D14 0.15488 0.20725 0.000001000.00000 61 D15 0.13274 0.19621 0.000001000.00000 62 D16 0.08969 -0.04410 0.000001000.00000 63 D17 0.07983 -0.03121 0.000001000.00000 64 D18 0.09309 -0.03263 0.000001000.00000 65 D19 0.08322 -0.01973 0.000001000.00000 66 D20 -0.05998 0.18363 0.000001000.00000 67 D21 -0.02241 0.19584 0.000001000.00000 68 D22 -0.05881 0.18620 0.000001000.00000 69 D23 -0.06965 0.19633 0.000001000.00000 70 D24 -0.03208 0.20855 0.000001000.00000 71 D25 -0.06848 0.19891 0.000001000.00000 72 D26 0.05774 -0.14843 0.000001000.00000 73 D27 -0.28118 -0.10579 0.000001000.00000 74 D28 0.08843 -0.11269 0.000001000.00000 75 D29 0.03258 -0.14574 0.000001000.00000 76 D30 -0.30634 -0.10311 0.000001000.00000 77 D31 0.06328 -0.11001 0.000001000.00000 78 D32 0.05345 -0.14670 0.000001000.00000 79 D33 -0.28547 -0.10407 0.000001000.00000 80 D34 0.08415 -0.11097 0.000001000.00000 81 D35 -0.10299 -0.04620 0.000001000.00000 82 D36 0.24179 -0.09232 0.000001000.00000 83 D37 0.00440 -0.08172 0.000001000.00000 84 D38 -0.15320 -0.04531 0.000001000.00000 85 D39 0.19158 -0.09144 0.000001000.00000 86 D40 -0.04581 -0.08084 0.000001000.00000 87 D41 -0.10970 -0.07044 0.000001000.00000 88 D42 0.23508 -0.11656 0.000001000.00000 89 D43 -0.00231 -0.10596 0.000001000.00000 RFO step: Lambda0=2.893129802D-03 Lambda=-7.46881362D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09325219 RMS(Int)= 0.00699614 Iteration 2 RMS(Cart)= 0.00768449 RMS(Int)= 0.00128256 Iteration 3 RMS(Cart)= 0.00006167 RMS(Int)= 0.00128119 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06037 -0.00034 0.00000 -0.00065 -0.00065 2.05972 R2 2.84708 0.00329 0.00000 0.00202 0.00132 2.84839 R3 2.07615 -0.00012 0.00000 0.00150 0.00150 2.07765 R4 2.08626 -0.00063 0.00000 -0.00362 -0.00362 2.08265 R5 2.90445 0.00079 0.00000 0.04597 0.04515 2.94960 R6 2.52290 0.00218 0.00000 0.00410 0.00415 2.52705 R7 2.05842 0.00004 0.00000 0.00004 0.00004 2.05847 R8 2.85893 -0.00047 0.00000 -0.01103 -0.01023 2.84870 R9 2.07270 0.00090 0.00000 0.00159 0.00159 2.07429 R10 2.08270 0.00027 0.00000 -0.00113 -0.00113 2.08156 R11 2.82445 0.02407 0.00000 0.06696 0.06745 2.89190 R12 2.07462 -0.00035 0.00000 -0.00051 -0.00051 2.07411 R13 2.07691 -0.00046 0.00000 -0.00069 -0.00069 2.07621 R14 2.90603 0.00096 0.00000 -0.00103 -0.00083 2.90520 R15 2.07426 0.00034 0.00000 0.00062 0.00062 2.07488 R16 2.07599 0.00102 0.00000 -0.00277 -0.00277 2.07322 A1 1.95145 -0.00125 0.00000 -0.02230 -0.02084 1.93061 A2 1.85544 0.00100 0.00000 0.01935 0.02131 1.87675 A3 1.97501 0.00164 0.00000 0.01562 0.00966 1.98467 A4 1.83129 0.00044 0.00000 -0.00287 -0.00345 1.82784 A5 1.93637 -0.00036 0.00000 -0.01651 -0.01440 1.92197 A6 1.90626 -0.00153 0.00000 0.00784 0.00858 1.91483 A7 2.03963 -0.00080 0.00000 -0.00823 -0.00687 2.03277 A8 2.09495 -0.00169 0.00000 -0.01104 -0.00965 2.08530 A9 2.14067 0.00264 0.00000 0.02789 0.02279 2.16346 A10 2.08942 0.00036 0.00000 -0.00465 -0.00319 2.08624 A11 2.14118 -0.00029 0.00000 0.00145 -0.00148 2.13970 A12 2.05256 -0.00006 0.00000 0.00319 0.00466 2.05722 A13 1.92724 -0.00012 0.00000 0.00755 0.00836 1.93560 A14 1.89349 -0.00019 0.00000 0.02110 0.02135 1.91484 A15 1.97295 -0.00178 0.00000 -0.02565 -0.02764 1.94530 A16 1.84309 -0.00094 0.00000 -0.00222 -0.00260 1.84049 A17 1.93699 0.00189 0.00000 0.00490 0.00525 1.94224 A18 1.88441 0.00118 0.00000 -0.00383 -0.00286 1.88154 A19 1.89832 0.00066 0.00000 0.00425 0.00619 1.90451 A20 1.92963 -0.00092 0.00000 -0.01182 -0.01129 1.91834 A21 1.95384 -0.00003 0.00000 0.02089 0.01665 1.97049 A22 1.85886 0.00006 0.00000 -0.00843 -0.00910 1.84976 A23 1.92685 -0.00023 0.00000 -0.00986 -0.00918 1.91767 A24 1.89410 0.00046 0.00000 0.00330 0.00511 1.89921 A25 1.94435 -0.00135 0.00000 -0.01059 -0.01223 1.93212 A26 1.97142 -0.00120 0.00000 -0.04666 -0.04814 1.92329 A27 1.87229 0.00286 0.00000 0.03384 0.03490 1.90719 A28 1.94662 -0.00064 0.00000 -0.02097 -0.02268 1.92394 A29 1.88984 0.00016 0.00000 0.01767 0.01801 1.90785 A30 1.83248 0.00053 0.00000 0.03507 0.03575 1.86824 D1 0.75571 0.00054 0.00000 0.16691 0.16748 0.92319 D2 -2.52103 0.00174 0.00000 0.23904 0.24024 -2.28079 D3 -1.23330 0.00007 0.00000 0.17043 0.17017 -1.06314 D4 1.77315 0.00127 0.00000 0.24256 0.24293 2.01608 D5 2.95753 0.00035 0.00000 0.13884 0.13891 3.09645 D6 -0.31920 0.00155 0.00000 0.21097 0.21168 -0.10753 D7 2.84786 0.00046 0.00000 -0.16073 -0.16043 2.68743 D8 -1.40013 0.00040 0.00000 -0.17513 -0.17418 -1.57430 D9 0.71396 0.00032 0.00000 -0.16493 -0.16425 0.54971 D10 -1.22549 -0.00022 0.00000 -0.19185 -0.19237 -1.41786 D11 0.80971 -0.00028 0.00000 -0.20625 -0.20612 0.60360 D12 2.92380 -0.00036 0.00000 -0.19605 -0.19618 2.72761 D13 0.78483 -0.00079 0.00000 -0.20005 -0.19970 0.58513 D14 2.82003 -0.00085 0.00000 -0.21445 -0.21345 2.60658 D15 -1.34907 -0.00092 0.00000 -0.20425 -0.20352 -1.55259 D16 0.03790 -0.00043 0.00000 -0.01599 -0.01598 0.02191 D17 -3.11197 0.00005 0.00000 -0.01730 -0.01700 -3.12898 D18 -2.96441 -0.00175 0.00000 -0.09066 -0.09112 -3.05553 D19 0.16890 -0.00127 0.00000 -0.09197 -0.09214 0.07676 D20 -2.60359 0.00099 0.00000 -0.05169 -0.05180 -2.65539 D21 1.66752 0.00228 0.00000 -0.06517 -0.06587 1.60164 D22 -0.42193 0.00205 0.00000 -0.05862 -0.05911 -0.48104 D23 0.52989 0.00146 0.00000 -0.05301 -0.05284 0.47705 D24 -1.48219 0.00276 0.00000 -0.06649 -0.06692 -1.54910 D25 2.71155 0.00252 0.00000 -0.05994 -0.06015 2.65140 D26 0.81335 -0.00128 0.00000 0.08896 0.08862 0.90198 D27 -1.39363 0.00166 0.00000 0.16322 0.16271 -1.23092 D28 2.87876 -0.00009 0.00000 0.12517 0.12533 3.00410 D29 2.98972 -0.00131 0.00000 0.08329 0.08288 3.07259 D30 0.78273 0.00162 0.00000 0.15755 0.15697 0.93970 D31 -1.22806 -0.00013 0.00000 0.11950 0.11959 -1.10847 D32 -1.28130 -0.00074 0.00000 0.08106 0.08093 -1.20038 D33 2.79490 0.00219 0.00000 0.15532 0.15501 2.94991 D34 0.78411 0.00045 0.00000 0.11727 0.11763 0.90174 D35 -0.98427 0.00155 0.00000 0.02637 0.02765 -0.95662 D36 1.23625 -0.00164 0.00000 -0.06094 -0.06036 1.17589 D37 -3.03912 -0.00126 0.00000 -0.01969 -0.01923 -3.05835 D38 -3.10180 0.00090 0.00000 0.01362 0.01484 -3.08696 D39 -0.88127 -0.00229 0.00000 -0.07369 -0.07317 -0.95445 D40 1.12654 -0.00191 0.00000 -0.03244 -0.03204 1.09450 D41 1.15023 0.00069 0.00000 0.02735 0.02793 1.17816 D42 -2.91243 -0.00250 0.00000 -0.05996 -0.06009 -2.97252 D43 -0.90462 -0.00212 0.00000 -0.01871 -0.01896 -0.92357 Item Value Threshold Converged? Maximum Force 0.024074 0.000450 NO RMS Force 0.002854 0.000300 NO Maximum Displacement 0.341729 0.001800 NO RMS Displacement 0.095939 0.001200 NO Predicted change in Energy=-2.595548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.746635 1.140860 1.279704 2 6 0 -0.593395 1.489670 -0.454407 3 6 0 0.211935 0.625511 0.481885 4 1 0 0.028824 2.295886 -0.868700 5 1 0 -1.358520 2.007065 0.146832 6 6 0 0.243741 -0.710124 0.424286 7 1 0 0.786261 -1.267670 1.186767 8 6 0 -0.456579 -1.493246 -0.656794 9 1 0 -0.738257 -2.491405 -0.297333 10 1 0 0.234891 -1.667946 -1.496251 11 6 0 -1.279954 0.694202 -1.608594 12 1 0 -2.169820 1.242578 -1.943392 13 1 0 -0.610488 0.644054 -2.478312 14 6 0 -1.670139 -0.735615 -1.200088 15 1 0 -2.469482 -0.710836 -0.447763 16 1 0 -2.067348 -1.266973 -2.073880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.219119 0.000000 3 C 1.089956 1.507306 0.000000 4 H 2.542633 1.099445 2.155867 0.000000 5 H 2.542713 1.102089 2.118320 1.743401 0.000000 6 C 2.100187 2.512368 1.337255 3.279344 3.166597 7 H 2.410648 3.492825 2.100201 4.183012 4.050363 8 C 3.483714 2.992904 2.496524 3.825969 3.702903 9 H 4.229101 3.986805 3.350404 4.881908 4.562701 10 H 3.982110 3.426666 3.028778 4.018488 4.329479 11 C 3.556520 1.560859 2.569154 2.196755 2.193468 12 H 4.347919 2.182486 3.454778 2.664292 2.368899 13 H 4.026324 2.193525 3.072375 2.393349 3.051021 14 C 3.938442 2.582114 2.867734 3.490886 3.071415 15 H 4.093450 2.891708 3.136888 3.931806 2.995791 16 H 4.996267 3.520555 3.912615 4.305851 4.019119 6 7 8 9 10 6 C 0.000000 7 H 1.089294 0.000000 8 C 1.507469 2.234783 0.000000 9 H 2.158243 2.454432 1.097668 0.000000 10 H 2.146151 2.768179 1.101516 1.750001 0.000000 11 C 2.902823 3.991519 2.523648 3.487252 2.808402 12 H 3.904385 4.983739 3.474948 4.324524 3.801805 13 H 3.314903 4.363302 2.812413 3.821530 2.650369 14 C 2.510414 3.466131 1.530328 2.183156 2.141517 15 H 2.849921 3.685325 2.169709 2.488010 3.054345 16 H 3.448484 4.333002 2.157292 2.534134 2.407227 11 12 13 14 15 11 C 0.000000 12 H 1.097573 0.000000 13 H 1.098685 1.753820 0.000000 14 C 1.537367 2.171504 2.158750 0.000000 15 H 2.176381 2.478413 3.068341 1.097978 0.000000 16 H 2.163951 2.515029 2.436807 1.097100 1.765009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.363466 -2.161081 -0.184732 2 6 0 -1.510317 0.047564 -0.027216 3 6 0 -0.762715 -1.260989 -0.054591 4 1 0 -2.319144 0.015817 0.716806 5 1 0 -2.024726 0.156307 -0.995801 6 6 0 0.569613 -1.361371 0.000891 7 1 0 1.039332 -2.338445 -0.105186 8 6 0 1.466718 -0.165532 0.194884 9 1 0 2.451124 -0.336636 -0.259586 10 1 0 1.661097 -0.017229 1.268924 11 6 0 -0.596482 1.287416 0.225680 12 1 0 -1.067753 2.176683 -0.212240 13 1 0 -0.522713 1.484168 1.304084 14 6 0 0.820474 1.112480 -0.344522 15 1 0 0.787779 1.086761 -1.441712 16 1 0 1.434730 1.976255 -0.061309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6583153 4.5311929 2.5176686 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.5970377933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997902 0.005705 -0.003397 -0.064407 Ang= 7.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.646004199 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000490781 0.000091429 0.000310274 2 6 -0.004791111 -0.003291335 -0.004260164 3 6 -0.001307796 -0.001370055 0.001088911 4 1 0.000312653 -0.000881649 -0.000610341 5 1 -0.000336292 -0.000139546 -0.000649682 6 6 0.001757364 0.001174826 0.000356719 7 1 0.002211124 0.000092602 -0.001603920 8 6 0.000356246 -0.001701314 -0.000589335 9 1 -0.001151723 0.000738555 0.000886439 10 1 0.001805353 -0.001418248 0.001067507 11 6 0.001563096 0.004623099 0.004596882 12 1 0.000624128 0.000074715 -0.000364504 13 1 0.001473947 -0.000270745 0.001523420 14 6 -0.000861305 0.001599730 -0.002844878 15 1 0.000785103 0.000357117 0.000892300 16 1 -0.001950006 0.000320818 0.000200373 ------------------------------------------------------------------- Cartesian Forces: Max 0.004791111 RMS 0.001769430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007726003 RMS 0.001105746 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00420 0.00354 0.01087 0.01769 0.02014 Eigenvalues --- 0.03023 0.03045 0.03942 0.04467 0.04812 Eigenvalues --- 0.05046 0.05756 0.06062 0.07341 0.07874 Eigenvalues --- 0.08562 0.09022 0.09846 0.09962 0.11368 Eigenvalues --- 0.12318 0.15969 0.16015 0.16886 0.18816 Eigenvalues --- 0.19065 0.21217 0.22007 0.23586 0.36012 Eigenvalues --- 0.36014 0.36150 0.36188 0.36242 0.36257 Eigenvalues --- 0.37226 0.37232 0.37262 0.37269 0.39045 Eigenvalues --- 0.42300 0.477691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D23 D21 D20 D25 1 0.25806 0.25055 0.24682 0.23931 0.23693 D22 D42 D43 D7 D8 1 0.22568 -0.21000 -0.19754 0.18888 0.18883 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00575 -0.00107 0.00523 -0.00420 2 R2 0.03655 0.00347 0.00241 0.00354 3 R3 -0.00687 -0.00077 -0.00113 0.01087 4 R4 -0.00708 -0.00226 -0.00020 0.01769 5 R5 -0.10574 -0.12045 -0.00032 0.02014 6 R6 -0.01080 -0.00028 -0.00068 0.03023 7 R7 -0.00565 0.00135 -0.00009 0.03045 8 R8 0.03627 -0.00540 0.00009 0.03942 9 R9 -0.00640 0.00485 -0.00084 0.04467 10 R10 -0.00718 0.00106 -0.00015 0.04812 11 R11 -0.10991 0.08392 0.00045 0.05046 12 R12 -0.00420 -0.00052 -0.00002 0.05756 13 R13 -0.00437 -0.00056 0.00092 0.06062 14 R14 -0.00565 -0.00261 -0.00018 0.07341 15 R15 -0.00426 0.00117 -0.00036 0.07874 16 R16 -0.00413 -0.00129 0.00030 0.08562 17 A1 -0.02909 -0.02205 0.00052 0.09022 18 A2 -0.02208 0.04799 -0.00003 0.09846 19 A3 -0.00603 -0.00924 0.00039 0.09962 20 A4 -0.01717 0.00814 -0.00070 0.11368 21 A5 0.06962 -0.01397 0.00063 0.12318 22 A6 0.00155 -0.00783 0.00041 0.15969 23 A7 0.01173 0.00090 0.00019 0.16015 24 A8 0.01233 -0.01211 -0.00795 0.16886 25 A9 -0.02472 0.01405 0.00110 0.18816 26 A10 0.00746 0.00151 0.00156 0.19065 27 A11 -0.01390 0.01269 -0.00062 0.21217 28 A12 0.00637 -0.01412 0.00023 0.22007 29 A13 -0.02488 -0.00026 -0.00038 0.23586 30 A14 -0.02120 -0.00545 -0.00008 0.36012 31 A15 -0.00905 -0.00910 0.00002 0.36014 32 A16 -0.01936 -0.00335 -0.00001 0.36150 33 A17 0.02216 -0.00518 0.00067 0.36188 34 A18 0.05352 0.02442 -0.00018 0.36242 35 A19 0.06084 0.00397 -0.00033 0.36257 36 A20 0.01661 -0.02132 -0.00039 0.37226 37 A21 -0.01728 -0.02203 -0.00023 0.37232 38 A22 -0.02842 0.00801 0.00017 0.37262 39 A23 -0.01606 0.01361 0.00046 0.37269 40 A24 -0.01675 0.01962 0.00040 0.39045 41 A25 -0.00530 0.00914 0.00033 0.42300 42 A26 0.17193 -0.04886 -0.00123 0.47769 43 A27 -0.11132 0.03730 0.000001000.00000 44 A28 0.14573 -0.03983 0.000001000.00000 45 A29 0.07983 0.02818 0.000001000.00000 46 A30 -0.29236 0.01560 0.000001000.00000 47 D1 -0.19326 -0.09136 0.000001000.00000 48 D2 -0.20510 -0.03851 0.000001000.00000 49 D3 -0.14589 -0.11615 0.000001000.00000 50 D4 -0.15773 -0.06329 0.000001000.00000 51 D5 -0.12828 -0.13440 0.000001000.00000 52 D6 -0.14012 -0.08155 0.000001000.00000 53 D7 0.14025 0.18888 0.000001000.00000 54 D8 0.15008 0.18883 0.000001000.00000 55 D9 0.12866 0.18355 0.000001000.00000 56 D10 0.15211 0.14169 0.000001000.00000 57 D11 0.16194 0.14164 0.000001000.00000 58 D12 0.14052 0.13636 0.000001000.00000 59 D13 0.17153 0.13917 0.000001000.00000 60 D14 0.18137 0.13912 0.000001000.00000 61 D15 0.15995 0.13384 0.000001000.00000 62 D16 0.08071 -0.08064 0.000001000.00000 63 D17 0.07200 -0.06930 0.000001000.00000 64 D18 0.09297 -0.13547 0.000001000.00000 65 D19 0.08426 -0.12412 0.000001000.00000 66 D20 -0.03789 0.23931 0.000001000.00000 67 D21 0.01305 0.24682 0.000001000.00000 68 D22 -0.03411 0.22568 0.000001000.00000 69 D23 -0.04645 0.25055 0.000001000.00000 70 D24 0.00448 0.25806 0.000001000.00000 71 D25 -0.04268 0.23693 0.000001000.00000 72 D26 0.03827 -0.10940 0.000001000.00000 73 D27 -0.25885 -0.03210 0.000001000.00000 74 D28 0.06222 -0.04471 0.000001000.00000 75 D29 0.01556 -0.12033 0.000001000.00000 76 D30 -0.28156 -0.04303 0.000001000.00000 77 D31 0.03951 -0.05564 0.000001000.00000 78 D32 0.03535 -0.11294 0.000001000.00000 79 D33 -0.26177 -0.03564 0.000001000.00000 80 D34 0.05931 -0.04825 0.000001000.00000 81 D35 -0.10480 -0.09946 0.000001000.00000 82 D36 0.20772 -0.18206 0.000001000.00000 83 D37 -0.01484 -0.16960 0.000001000.00000 84 D38 -0.15951 -0.09921 0.000001000.00000 85 D39 0.15300 -0.18182 0.000001000.00000 86 D40 -0.06956 -0.16936 0.000001000.00000 87 D41 -0.10717 -0.12739 0.000001000.00000 88 D42 0.20535 -0.21000 0.000001000.00000 89 D43 -0.01721 -0.19754 0.000001000.00000 RFO step: Lambda0=3.536157952D-03 Lambda=-1.68098609D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09576260 RMS(Int)= 0.00455279 Iteration 2 RMS(Cart)= 0.00563356 RMS(Int)= 0.00106726 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00106724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 0.00003 0.00000 0.00062 0.00062 2.06034 R2 2.84839 0.00075 0.00000 0.00018 0.00001 2.84841 R3 2.07765 -0.00024 0.00000 0.00081 0.00081 2.07846 R4 2.08265 -0.00018 0.00000 -0.00046 -0.00046 2.08218 R5 2.94960 -0.00773 0.00000 0.01071 0.01025 2.95985 R6 2.52705 -0.00113 0.00000 -0.00292 -0.00265 2.52439 R7 2.05847 -0.00007 0.00000 -0.00083 -0.00083 2.05764 R8 2.84870 0.00043 0.00000 0.00142 0.00188 2.85059 R9 2.07429 -0.00009 0.00000 -0.00240 -0.00240 2.07189 R10 2.08156 0.00055 0.00000 0.00072 0.00072 2.08228 R11 2.89190 0.00339 0.00000 -0.04428 -0.04418 2.84772 R12 2.07411 -0.00036 0.00000 -0.00047 -0.00047 2.07364 R13 2.07621 -0.00030 0.00000 -0.00020 -0.00020 2.07602 R14 2.90520 -0.00018 0.00000 -0.00203 -0.00218 2.90302 R15 2.07488 0.00004 0.00000 -0.00046 -0.00046 2.07442 R16 2.07322 0.00039 0.00000 0.00046 0.00046 2.07367 A1 1.93061 -0.00086 0.00000 -0.01341 -0.01199 1.91863 A2 1.87675 0.00045 0.00000 -0.00441 -0.00325 1.87350 A3 1.98467 0.00150 0.00000 0.01388 0.00956 1.99423 A4 1.82784 0.00059 0.00000 -0.00246 -0.00303 1.82481 A5 1.92197 -0.00078 0.00000 -0.00706 -0.00596 1.91602 A6 1.91483 -0.00096 0.00000 0.01255 0.01386 1.92870 A7 2.03277 -0.00026 0.00000 -0.00425 -0.00258 2.03019 A8 2.08530 -0.00001 0.00000 0.00610 0.00774 2.09304 A9 2.16346 0.00028 0.00000 -0.00173 -0.00506 2.15840 A10 2.08624 0.00056 0.00000 0.00263 0.00379 2.09002 A11 2.13970 -0.00102 0.00000 -0.01820 -0.02099 2.11871 A12 2.05722 0.00045 0.00000 0.01530 0.01645 2.07367 A13 1.93560 0.00016 0.00000 0.00494 0.00595 1.94155 A14 1.91484 -0.00082 0.00000 -0.00183 -0.00107 1.91377 A15 1.94530 -0.00070 0.00000 -0.01625 -0.01918 1.92613 A16 1.84049 -0.00012 0.00000 0.00664 0.00622 1.84671 A17 1.94224 0.00018 0.00000 0.00291 0.00396 1.94620 A18 1.88154 0.00137 0.00000 0.00486 0.00540 1.88694 A19 1.90451 -0.00046 0.00000 -0.00200 -0.00041 1.90410 A20 1.91834 -0.00039 0.00000 0.00700 0.00754 1.92589 A21 1.97049 0.00006 0.00000 0.01016 0.00665 1.97713 A22 1.84976 0.00038 0.00000 -0.00170 -0.00227 1.84749 A23 1.91767 0.00029 0.00000 -0.00869 -0.00765 1.91002 A24 1.89921 0.00013 0.00000 -0.00553 -0.00450 1.89471 A25 1.93212 -0.00008 0.00000 -0.00713 -0.00983 1.92229 A26 1.92329 -0.00005 0.00000 0.01330 0.01362 1.93691 A27 1.90719 0.00049 0.00000 0.00120 0.00246 1.90965 A28 1.92394 -0.00045 0.00000 0.00502 0.00582 1.92976 A29 1.90785 0.00026 0.00000 -0.00380 -0.00297 1.90488 A30 1.86824 -0.00017 0.00000 -0.00876 -0.00919 1.85905 D1 0.92319 0.00041 0.00000 0.16383 0.16422 1.08741 D2 -2.28079 0.00069 0.00000 0.16622 0.16645 -2.11434 D3 -1.06314 -0.00010 0.00000 0.17603 0.17558 -0.88756 D4 2.01608 0.00018 0.00000 0.17842 0.17780 2.19388 D5 3.09645 -0.00018 0.00000 0.15435 0.15402 -3.03272 D6 -0.10753 0.00011 0.00000 0.15674 0.15625 0.04872 D7 2.68743 0.00075 0.00000 -0.16808 -0.16810 2.51933 D8 -1.57430 0.00073 0.00000 -0.16733 -0.16683 -1.74113 D9 0.54971 0.00067 0.00000 -0.16242 -0.16251 0.38720 D10 -1.41786 0.00011 0.00000 -0.18100 -0.18154 -1.59940 D11 0.60360 0.00009 0.00000 -0.18026 -0.18027 0.42332 D12 2.72761 0.00003 0.00000 -0.17534 -0.17596 2.55165 D13 0.58513 -0.00016 0.00000 -0.18081 -0.18071 0.40441 D14 2.60658 -0.00018 0.00000 -0.18007 -0.17944 2.42714 D15 -1.55259 -0.00024 0.00000 -0.17515 -0.17513 -1.72772 D16 0.02191 -0.00037 0.00000 0.02117 0.02105 0.04296 D17 -3.12898 -0.00053 0.00000 -0.01241 -0.01276 3.14144 D18 -3.05553 -0.00066 0.00000 0.01908 0.01911 -3.03642 D19 0.07676 -0.00081 0.00000 -0.01451 -0.01470 0.06206 D20 -2.65539 0.00133 0.00000 -0.11835 -0.11775 -2.77314 D21 1.60164 0.00188 0.00000 -0.12825 -0.12823 1.47342 D22 -0.48104 0.00116 0.00000 -0.12285 -0.12228 -0.60332 D23 0.47705 0.00118 0.00000 -0.15147 -0.15131 0.32574 D24 -1.54910 0.00173 0.00000 -0.16137 -0.16179 -1.71089 D25 2.65140 0.00101 0.00000 -0.15597 -0.15585 2.49556 D26 0.90198 -0.00065 0.00000 0.10750 0.10704 1.00902 D27 -1.23092 0.00000 0.00000 0.09694 0.09712 -1.13380 D28 3.00410 -0.00006 0.00000 0.09910 0.09882 3.10291 D29 3.07259 -0.00083 0.00000 0.10407 0.10357 -3.10702 D30 0.93970 -0.00018 0.00000 0.09351 0.09364 1.03334 D31 -1.10847 -0.00025 0.00000 0.09567 0.09534 -1.01313 D32 -1.20038 -0.00009 0.00000 0.11643 0.11641 -1.08397 D33 2.94991 0.00056 0.00000 0.10587 0.10648 3.05640 D34 0.90174 0.00050 0.00000 0.10802 0.10819 1.00993 D35 -0.95662 -0.00032 0.00000 0.03651 0.03779 -0.91883 D36 1.17589 -0.00074 0.00000 0.05192 0.05230 1.22819 D37 -3.05835 -0.00105 0.00000 0.04194 0.04274 -3.01561 D38 -3.08696 0.00002 0.00000 0.03835 0.03930 -3.04766 D39 -0.95445 -0.00040 0.00000 0.05376 0.05380 -0.90064 D40 1.09450 -0.00071 0.00000 0.04379 0.04425 1.13875 D41 1.17816 -0.00067 0.00000 0.04830 0.04867 1.22683 D42 -2.97252 -0.00109 0.00000 0.06371 0.06318 -2.90934 D43 -0.92357 -0.00140 0.00000 0.05373 0.05362 -0.86995 Item Value Threshold Converged? Maximum Force 0.007726 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.284353 0.001800 NO RMS Displacement 0.095897 0.001200 NO Predicted change in Energy= 1.585586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.634190 1.133373 1.357057 2 6 0 -0.542853 1.482003 -0.489863 3 6 0 0.173349 0.616380 0.514996 4 1 0 0.168616 2.175098 -0.962256 5 1 0 -1.233173 2.132998 0.070249 6 6 0 0.206094 -0.717645 0.453320 7 1 0 0.658168 -1.285123 1.265233 8 6 0 -0.420946 -1.466740 -0.696091 9 1 0 -0.635089 -2.506720 -0.422825 10 1 0 0.289460 -1.517473 -1.536879 11 6 0 -1.315888 0.682626 -1.592888 12 1 0 -2.238464 1.220258 -1.845730 13 1 0 -0.727394 0.644069 -2.519746 14 6 0 -1.660429 -0.754171 -1.172353 15 1 0 -2.436083 -0.753133 -0.395574 16 1 0 -2.081251 -1.289788 -2.032690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.217675 0.000000 3 C 1.090286 1.507312 0.000000 4 H 2.584794 1.099874 2.147532 0.000000 5 H 2.478340 1.101844 2.115711 1.741508 0.000000 6 C 2.103871 2.507781 1.335851 3.220748 3.216271 7 H 2.420357 3.489957 2.100861 4.144212 4.085181 8 C 3.476969 2.958459 2.481795 3.698839 3.768966 9 H 4.246095 3.990353 3.359588 4.780831 4.704021 10 H 3.939631 3.284181 2.962600 3.738967 4.269334 11 C 3.564849 1.566286 2.581741 2.197480 2.208267 12 H 4.303200 2.186774 3.428488 2.736106 2.348336 13 H 4.137986 2.203773 3.165716 2.360647 3.029983 14 C 3.902052 2.591379 2.843993 3.459792 3.172121 15 H 4.007143 2.930707 3.084450 3.959813 3.161288 16 H 4.973501 3.525594 3.899666 4.267688 4.105734 6 7 8 9 10 6 C 0.000000 7 H 1.088855 0.000000 8 C 1.508465 2.245944 0.000000 9 H 2.162408 2.452418 1.096399 0.000000 10 H 2.146525 2.835801 1.101896 1.753430 0.000000 11 C 2.909323 3.992216 2.494984 3.464746 2.724099 12 H 3.875172 4.934116 3.441656 4.299515 3.739112 13 H 3.400703 4.468515 2.806268 3.785904 2.583076 14 C 2.475491 3.405823 1.506951 2.164381 2.125459 15 H 2.775424 3.551856 2.158778 2.513839 3.052110 16 H 3.426302 4.287276 2.138790 2.482735 2.432681 11 12 13 14 15 11 C 0.000000 12 H 1.097325 0.000000 13 H 1.098580 1.752034 0.000000 14 C 1.536211 2.164700 2.154320 0.000000 15 H 2.179404 2.456884 3.063315 1.097736 0.000000 16 H 2.160932 2.521904 2.410385 1.097341 1.758992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.505283 -2.047076 -0.283351 2 6 0 -1.499312 0.147756 0.034082 3 6 0 -0.843378 -1.204351 -0.082304 4 1 0 -2.199420 0.153038 0.882341 5 1 0 -2.138690 0.280141 -0.853460 6 6 0 0.477349 -1.394624 -0.019252 7 1 0 0.890335 -2.384111 -0.208888 8 6 0 1.423472 -0.252603 0.256627 9 1 0 2.438546 -0.486160 -0.085667 10 1 0 1.502889 -0.091576 1.343797 11 6 0 -0.494045 1.341264 0.169088 12 1 0 -0.897286 2.212214 -0.362856 13 1 0 -0.403335 1.647198 1.220303 14 6 0 0.908132 1.017911 -0.368768 15 1 0 0.892441 0.938770 -1.463535 16 1 0 1.586492 1.845446 -0.125520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6724360 4.5656741 2.5450660 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2428773515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 0.006656 0.001371 0.035669 Ang= 4.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.643327645 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000429114 -0.000204779 0.000050254 2 6 -0.002897123 -0.001577400 -0.003798576 3 6 -0.001754816 -0.000657168 0.001286601 4 1 -0.000243937 -0.000205549 -0.000622789 5 1 -0.000822444 -0.000994423 -0.001425293 6 6 0.001748643 0.000537353 0.001386520 7 1 0.003096435 -0.000288829 -0.001969600 8 6 0.009287384 -0.007420635 0.005275278 9 1 -0.000577590 -0.000063440 0.001415077 10 1 0.001129691 -0.002022872 0.000824217 11 6 -0.000615189 0.005746468 0.004516251 12 1 0.000865387 0.000718886 -0.000582813 13 1 0.001937080 0.000005159 0.001998261 14 6 -0.010206675 0.005347335 -0.009361984 15 1 0.001495182 0.000256498 0.001671822 16 1 -0.002012912 0.000823396 -0.000663225 ------------------------------------------------------------------- Cartesian Forces: Max 0.010206675 RMS 0.003307441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015219176 RMS 0.002025416 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00028 0.00121 0.01118 0.01774 0.02026 Eigenvalues --- 0.03011 0.03030 0.03913 0.04542 0.04859 Eigenvalues --- 0.05036 0.05690 0.06164 0.07319 0.07885 Eigenvalues --- 0.08560 0.08961 0.09895 0.10004 0.11267 Eigenvalues --- 0.12379 0.15972 0.16001 0.16979 0.18735 Eigenvalues --- 0.19075 0.21317 0.22016 0.23683 0.36012 Eigenvalues --- 0.36014 0.36150 0.36188 0.36243 0.36257 Eigenvalues --- 0.37226 0.37232 0.37262 0.37270 0.38954 Eigenvalues --- 0.42213 0.477201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D4 D6 D14 D15 1 0.28289 0.27974 0.24309 -0.24019 -0.23852 D1 D3 D11 D12 D13 1 0.23704 0.23388 -0.23310 -0.23143 -0.23049 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00515 -0.00032 0.00007 0.00028 2 R2 0.03886 0.00086 -0.00563 0.00121 3 R3 -0.00578 0.00155 0.00296 0.01118 4 R4 -0.00577 -0.00433 -0.00054 0.01774 5 R5 -0.11404 -0.03820 -0.00090 0.02026 6 R6 -0.01469 -0.00032 0.00115 0.03011 7 R7 -0.00500 -0.00044 0.00061 0.03030 8 R8 0.03505 -0.00410 0.00246 0.03913 9 R9 -0.00521 0.00036 0.00131 0.04542 10 R10 -0.00600 -0.00022 0.00180 0.04859 11 R11 -0.12008 0.04526 0.00196 0.05036 12 R12 -0.00285 -0.00088 0.00042 0.05690 13 R13 -0.00298 -0.00173 0.00274 0.06164 14 R14 -0.00689 0.00090 0.00108 0.07319 15 R15 -0.00289 0.00013 0.00270 0.07885 16 R16 -0.00285 -0.00160 -0.00024 0.08560 17 A1 -0.03521 -0.02392 -0.00046 0.08961 18 A2 -0.02501 0.02851 -0.00041 0.09895 19 A3 0.00073 0.00773 0.00035 0.10004 20 A4 -0.02207 -0.00005 -0.00062 0.11267 21 A5 0.07697 -0.02017 0.00100 0.12379 22 A6 -0.00013 0.00816 0.00014 0.15972 23 A7 0.00851 -0.00508 0.00090 0.16001 24 A8 0.01017 -0.00030 -0.01315 0.16979 25 A9 -0.01930 0.00776 0.00008 0.18735 26 A10 0.00752 0.00574 0.00048 0.19075 27 A11 -0.01311 -0.01983 0.00936 0.21317 28 A12 0.00536 0.01248 -0.00147 0.22016 29 A13 -0.02511 0.01409 0.00330 0.23683 30 A14 -0.02654 0.01005 0.00010 0.36012 31 A15 -0.00524 -0.03920 -0.00022 0.36014 32 A16 -0.02446 0.00474 0.00017 0.36150 33 A17 0.02002 0.00927 0.00042 0.36188 34 A18 0.06251 0.00309 -0.00094 0.36243 35 A19 0.06648 0.00057 0.00030 0.36257 36 A20 0.01791 -0.01594 -0.00009 0.37226 37 A21 -0.01437 0.00737 -0.00047 0.37232 38 A22 -0.03383 -0.00085 0.00040 0.37262 39 A23 -0.02041 0.00203 0.00124 0.37270 40 A24 -0.01794 0.00635 0.00273 0.38954 41 A25 -0.00221 -0.00711 0.00178 0.42213 42 A26 0.16431 -0.04035 0.00074 0.47720 43 A27 -0.09475 0.03454 0.000001000.00000 44 A28 0.12352 -0.01933 0.000001000.00000 45 A29 0.06660 0.01844 0.000001000.00000 46 A30 -0.26816 0.01624 0.000001000.00000 47 D1 -0.21583 0.23704 0.000001000.00000 48 D2 -0.22741 0.28289 0.000001000.00000 49 D3 -0.15933 0.23388 0.000001000.00000 50 D4 -0.17090 0.27974 0.000001000.00000 51 D5 -0.14116 0.19723 0.000001000.00000 52 D6 -0.15274 0.24309 0.000001000.00000 53 D7 0.15566 -0.18162 0.000001000.00000 54 D8 0.16353 -0.19132 0.000001000.00000 55 D9 0.14335 -0.18965 0.000001000.00000 56 D10 0.17018 -0.22340 0.000001000.00000 57 D11 0.17805 -0.23310 0.000001000.00000 58 D12 0.15787 -0.23143 0.000001000.00000 59 D13 0.18792 -0.23049 0.000001000.00000 60 D14 0.19579 -0.24019 0.000001000.00000 61 D15 0.17561 -0.23852 0.000001000.00000 62 D16 0.07069 -0.02623 0.000001000.00000 63 D17 0.06452 -0.07020 0.000001000.00000 64 D18 0.08277 -0.07351 0.000001000.00000 65 D19 0.07659 -0.11749 0.000001000.00000 66 D20 -0.01818 -0.03715 0.000001000.00000 67 D21 0.04309 -0.05753 0.000001000.00000 68 D22 -0.01410 -0.04352 0.000001000.00000 69 D23 -0.02423 -0.08088 0.000001000.00000 70 D24 0.03703 -0.10126 0.000001000.00000 71 D25 -0.02016 -0.08725 0.000001000.00000 72 D26 0.02865 0.08147 0.000001000.00000 73 D27 -0.23894 0.13851 0.000001000.00000 74 D28 0.04994 0.12142 0.000001000.00000 75 D29 0.00674 0.07775 0.000001000.00000 76 D30 -0.26085 0.13479 0.000001000.00000 77 D31 0.02803 0.11770 0.000001000.00000 78 D32 0.02559 0.09047 0.000001000.00000 79 D33 -0.24200 0.14751 0.000001000.00000 80 D34 0.04688 0.13043 0.000001000.00000 81 D35 -0.11108 0.04024 0.000001000.00000 82 D36 0.17968 -0.02892 0.000001000.00000 83 D37 -0.03488 -0.00939 0.000001000.00000 84 D38 -0.17190 0.03299 0.000001000.00000 85 D39 0.11887 -0.03617 0.000001000.00000 86 D40 -0.09570 -0.01665 0.000001000.00000 87 D41 -0.11095 0.02943 0.000001000.00000 88 D42 0.17982 -0.03973 0.000001000.00000 89 D43 -0.03475 -0.02020 0.000001000.00000 RFO step: Lambda0=2.927653236D-04 Lambda=-6.62024537D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.13391410 RMS(Int)= 0.14764883 Iteration 2 RMS(Cart)= 0.09810809 RMS(Int)= 0.05900996 Iteration 3 RMS(Cart)= 0.05628860 RMS(Int)= 0.01000813 Iteration 4 RMS(Cart)= 0.00315010 RMS(Int)= 0.00951268 Iteration 5 RMS(Cart)= 0.00000452 RMS(Int)= 0.00951268 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00951268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06034 -0.00024 0.00000 0.00013 0.00013 2.06047 R2 2.84841 0.00247 0.00000 0.00028 -0.00482 2.84358 R3 2.07846 -0.00001 0.00000 -0.00366 -0.00366 2.07480 R4 2.08218 -0.00080 0.00000 0.00801 0.00801 2.09020 R5 2.95985 -0.00674 0.00000 0.02124 0.01269 2.97254 R6 2.52439 0.00089 0.00000 0.00044 0.00105 2.52544 R7 2.05764 -0.00003 0.00000 0.00157 0.00157 2.05921 R8 2.85059 0.00066 0.00000 0.00599 0.01320 2.86378 R9 2.07189 0.00053 0.00000 0.00162 0.00162 2.07351 R10 2.08228 0.00018 0.00000 0.00098 0.00098 2.08326 R11 2.84772 0.01522 0.00000 -0.05227 -0.04818 2.79955 R12 2.07364 -0.00024 0.00000 0.00159 0.00159 2.07524 R13 2.07602 -0.00064 0.00000 0.00331 0.00331 2.07932 R14 2.90302 0.00154 0.00000 -0.00254 -0.00035 2.90267 R15 2.07442 0.00013 0.00000 0.00025 0.00025 2.07467 R16 2.07367 0.00089 0.00000 0.00294 0.00294 2.07662 A1 1.91863 -0.00089 0.00000 0.03923 0.05347 1.97210 A2 1.87350 0.00084 0.00000 -0.03876 -0.02677 1.84673 A3 1.99423 0.00218 0.00000 -0.01643 -0.06044 1.93379 A4 1.82481 0.00073 0.00000 0.00416 -0.00061 1.82420 A5 1.91602 -0.00068 0.00000 0.03547 0.05369 1.96970 A6 1.92870 -0.00230 0.00000 -0.02335 -0.01973 1.90897 A7 2.03019 -0.00076 0.00000 0.00941 0.02396 2.05414 A8 2.09304 -0.00090 0.00000 -0.00689 0.00929 2.10234 A9 2.15840 0.00168 0.00000 -0.00631 -0.03928 2.11912 A10 2.09002 0.00096 0.00000 -0.01247 -0.00285 2.08717 A11 2.11871 -0.00108 0.00000 0.05062 0.02753 2.14624 A12 2.07367 0.00013 0.00000 -0.03451 -0.02526 2.04841 A13 1.94155 0.00022 0.00000 -0.03095 -0.02643 1.91511 A14 1.91377 -0.00029 0.00000 -0.02521 -0.02157 1.89220 A15 1.92613 -0.00165 0.00000 0.08182 0.06645 1.99258 A16 1.84671 -0.00053 0.00000 -0.01176 -0.01434 1.83237 A17 1.94620 0.00167 0.00000 -0.02233 -0.01567 1.93052 A18 1.88694 0.00062 0.00000 0.00444 0.00666 1.89360 A19 1.90410 -0.00044 0.00000 -0.00132 0.01267 1.91677 A20 1.92589 -0.00107 0.00000 0.02334 0.02809 1.95398 A21 1.97713 0.00001 0.00000 -0.02290 -0.05533 1.92181 A22 1.84749 0.00040 0.00000 0.00607 0.00085 1.84834 A23 1.91002 0.00056 0.00000 0.00134 0.01029 1.92031 A24 1.89471 0.00059 0.00000 -0.00464 0.00660 1.90130 A25 1.92229 -0.00012 0.00000 0.02242 0.00639 1.92868 A26 1.93691 -0.00100 0.00000 0.06191 0.06079 1.99770 A27 1.90965 0.00141 0.00000 -0.05649 -0.04756 1.86209 A28 1.92976 -0.00054 0.00000 0.02201 0.02491 1.95466 A29 1.90488 0.00012 0.00000 -0.02693 -0.02375 1.88113 A30 1.85905 0.00018 0.00000 -0.02711 -0.02818 1.83087 D1 1.08741 0.00040 0.00000 -0.54792 -0.54201 0.54539 D2 -2.11434 0.00073 0.00000 -0.62125 -0.61337 -2.72770 D3 -0.88756 -0.00046 0.00000 -0.55175 -0.55285 -1.44041 D4 2.19388 -0.00013 0.00000 -0.62508 -0.62420 1.56968 D5 -3.03272 0.00042 0.00000 -0.48227 -0.47504 2.77543 D6 0.04872 0.00075 0.00000 -0.55560 -0.54639 -0.49767 D7 2.51933 0.00103 0.00000 0.47803 0.47483 2.99416 D8 -1.74113 0.00065 0.00000 0.49777 0.50015 -1.24098 D9 0.38720 0.00062 0.00000 0.49282 0.48973 0.87693 D10 -1.59940 0.00093 0.00000 0.54566 0.54172 -1.05768 D11 0.42332 0.00055 0.00000 0.56539 0.56703 0.99036 D12 2.55165 0.00053 0.00000 0.56045 0.55661 3.10827 D13 0.40441 0.00012 0.00000 0.55791 0.56055 0.96497 D14 2.42714 -0.00026 0.00000 0.57765 0.58587 3.01301 D15 -1.72772 -0.00029 0.00000 0.57271 0.57545 -1.15227 D16 0.04296 -0.00022 0.00000 0.01846 0.02254 0.06550 D17 3.14144 -0.00011 0.00000 0.11748 0.12341 -3.01834 D18 -3.03642 -0.00057 0.00000 0.09377 0.09543 -2.94099 D19 0.06206 -0.00046 0.00000 0.19278 0.19629 0.25836 D20 -2.77314 0.00118 0.00000 0.19268 0.19536 -2.57777 D21 1.47342 0.00187 0.00000 0.24102 0.23990 1.71331 D22 -0.60332 0.00230 0.00000 0.20102 0.20382 -0.39950 D23 0.32574 0.00131 0.00000 0.29130 0.29464 0.62038 D24 -1.71089 0.00201 0.00000 0.33964 0.33917 -1.37173 D25 2.49556 0.00243 0.00000 0.29964 0.30310 2.79865 D26 1.00902 -0.00174 0.00000 -0.22412 -0.22529 0.78373 D27 -1.13380 -0.00030 0.00000 -0.30988 -0.30854 -1.44234 D28 3.10291 -0.00079 0.00000 -0.27883 -0.27881 2.82410 D29 -3.10702 -0.00146 0.00000 -0.22050 -0.22237 2.95379 D30 1.03334 -0.00002 0.00000 -0.30625 -0.30563 0.72772 D31 -1.01313 -0.00051 0.00000 -0.27520 -0.27590 -1.28903 D32 -1.08397 -0.00080 0.00000 -0.24447 -0.24433 -1.32830 D33 3.05640 0.00064 0.00000 -0.33023 -0.32759 2.72881 D34 1.00993 0.00016 0.00000 -0.29917 -0.29786 0.71207 D35 -0.91883 0.00089 0.00000 -0.13573 -0.12511 -1.04394 D36 1.22819 -0.00082 0.00000 -0.02694 -0.02259 1.20560 D37 -3.01561 -0.00085 0.00000 -0.06319 -0.05688 -3.07249 D38 -3.04766 0.00104 0.00000 -0.11934 -0.11140 3.12413 D39 -0.90064 -0.00067 0.00000 -0.01054 -0.00888 -0.90952 D40 1.13875 -0.00070 0.00000 -0.04680 -0.04317 1.09558 D41 1.22683 -0.00006 0.00000 -0.12472 -0.12171 1.10512 D42 -2.90934 -0.00177 0.00000 -0.01593 -0.01919 -2.92853 D43 -0.86995 -0.00179 0.00000 -0.05219 -0.05349 -0.92344 Item Value Threshold Converged? Maximum Force 0.015219 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.855598 0.001800 NO RMS Displacement 0.269210 0.001200 NO Predicted change in Energy=-1.541212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.025259 1.184182 1.042627 2 6 0 -0.661555 1.484541 -0.386588 3 6 0 0.331534 0.658853 0.385627 4 1 0 -0.280833 2.481040 -0.646412 5 1 0 -1.497618 1.680235 0.310639 6 6 0 0.272898 -0.676255 0.390911 7 1 0 0.879352 -1.238616 1.100405 8 6 0 -0.552493 -1.469449 -0.602144 9 1 0 -0.923532 -2.386141 -0.126771 10 1 0 0.113017 -1.816333 -1.409664 11 6 0 -1.197532 0.690798 -1.634398 12 1 0 -2.026289 1.241953 -2.098468 13 1 0 -0.430120 0.585977 -2.415948 14 6 0 -1.669148 -0.707510 -1.208150 15 1 0 -2.577362 -0.665262 -0.592785 16 1 0 -1.967274 -1.252002 -2.114919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.231191 0.000000 3 C 1.090356 1.504760 0.000000 4 H 2.498113 1.097938 2.181848 0.000000 5 H 2.673347 1.106085 2.096340 1.742929 0.000000 6 C 2.109978 2.479263 1.336405 3.369149 2.948595 7 H 2.427876 3.464264 2.100334 4.270040 3.846220 8 C 3.498047 2.963852 2.507362 3.960066 3.412762 9 H 4.232314 3.888227 3.333126 4.936854 4.129929 10 H 3.981082 3.541528 3.065512 4.382361 4.216584 11 C 3.514355 1.573000 2.533685 2.240852 2.202772 12 H 4.379699 2.202699 3.474199 2.586584 2.505071 13 H 3.799700 2.231430 2.904178 2.597077 3.125896 14 C 3.988023 2.548588 2.899966 3.522757 2.835044 15 H 4.367367 2.886951 3.342491 3.895656 2.735577 16 H 4.986015 3.490085 3.897257 4.351573 3.834308 6 7 8 9 10 6 C 0.000000 7 H 1.089687 0.000000 8 C 1.515449 2.236546 0.000000 9 H 2.150151 2.464379 1.097257 0.000000 10 H 2.137150 2.687279 1.102415 1.744972 0.000000 11 C 2.851819 3.938938 2.479575 3.437378 2.837913 12 H 3.893943 4.982847 3.429689 4.273959 3.795287 13 H 3.156884 4.172361 2.744018 3.783816 2.660582 14 C 2.515853 3.479418 1.481456 2.131460 2.108603 15 H 3.015255 3.891593 2.178738 2.431820 3.038157 16 H 3.410137 4.294387 2.082637 2.515631 2.267921 11 12 13 14 15 11 C 0.000000 12 H 1.098168 0.000000 13 H 1.100331 1.754666 0.000000 14 C 1.536026 2.172700 2.160341 0.000000 15 H 2.197223 2.491633 3.082234 1.097867 0.000000 16 H 2.144265 2.494707 2.414875 1.098899 1.741655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.113787 -1.478529 0.084735 2 6 0 -1.362508 0.608285 -0.158160 3 6 0 -1.206646 -0.875266 0.039538 4 1 0 -2.284646 1.005595 0.285996 5 1 0 -1.493334 0.755150 -1.246617 6 6 0 -0.005292 -1.459839 0.007881 7 1 0 0.063301 -2.546538 -0.034532 8 6 0 1.292573 -0.683062 0.101423 9 1 0 2.069990 -1.188788 -0.484952 10 1 0 1.649137 -0.724928 1.143742 11 6 0 -0.074545 1.373930 0.320659 12 1 0 -0.141559 2.431638 0.033021 13 1 0 0.025699 1.365243 1.416380 14 6 0 1.178815 0.738536 -0.299614 15 1 0 1.234408 0.911250 -1.382385 16 1 0 2.056413 1.254400 0.114251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7523936 4.5348184 2.5532754 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6245038795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987366 -0.015686 0.005580 0.157577 Ang= -18.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639814697 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002330324 -0.001018866 0.002501801 2 6 -0.005484677 -0.005639407 -0.012343533 3 6 -0.002952214 0.000062814 0.005863511 4 1 0.002724445 -0.002798807 -0.003819304 5 1 -0.000781735 0.000730008 -0.004927598 6 6 0.005630582 -0.001377768 -0.002652740 7 1 0.003860675 -0.000615229 -0.003924671 8 6 0.017258797 -0.016913085 0.021349515 9 1 -0.000065032 -0.001628898 0.000687475 10 1 0.002011912 -0.000482220 0.001998215 11 6 -0.005408754 0.013279585 0.012219212 12 1 0.000339207 0.000506319 0.000838415 13 1 0.002510896 0.001963671 0.004893274 14 6 -0.016736734 0.009952944 -0.027330961 15 1 0.004166352 0.002992051 0.005368921 16 1 -0.004743396 0.000986889 -0.000721534 ------------------------------------------------------------------- Cartesian Forces: Max 0.027330961 RMS 0.007962377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033686305 RMS 0.004600782 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00078 0.00448 0.01102 0.01772 0.02028 Eigenvalues --- 0.02978 0.03156 0.04153 0.04408 0.04884 Eigenvalues --- 0.05109 0.05882 0.06015 0.07108 0.07739 Eigenvalues --- 0.08533 0.09069 0.09513 0.10074 0.11581 Eigenvalues --- 0.12028 0.15839 0.15995 0.16999 0.18123 Eigenvalues --- 0.18243 0.21351 0.21983 0.23519 0.36012 Eigenvalues --- 0.36014 0.36150 0.36188 0.36244 0.36257 Eigenvalues --- 0.37226 0.37233 0.37262 0.37271 0.39086 Eigenvalues --- 0.42313 0.477811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D24 D23 D42 D21 D43 1 0.23516 0.23177 -0.22978 0.22242 -0.21989 D20 D25 D8 D22 D39 1 0.21903 0.21533 0.20777 0.20258 -0.19700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00722 -0.00076 0.00772 -0.00078 2 R2 0.03712 0.00242 0.00900 0.00448 3 R3 -0.00883 -0.00095 0.00498 0.01102 4 R4 -0.01070 -0.00144 -0.00027 0.01772 5 R5 -0.09840 -0.10971 -0.00194 0.02028 6 R6 -0.00121 0.00011 0.00248 0.02978 7 R7 -0.00706 0.00147 0.00362 0.03156 8 R8 0.03748 -0.00326 0.00505 0.04153 9 R9 -0.00851 0.00483 -0.00621 0.04408 10 R10 -0.00994 0.00091 0.00328 0.04884 11 R11 -0.07954 0.03455 0.00374 0.05109 12 R12 -0.00697 0.00032 0.00461 0.05882 13 R13 -0.00751 0.00032 0.00342 0.06015 14 R14 -0.00556 -0.00606 0.00106 0.07108 15 R15 -0.00690 0.00070 -0.00597 0.07739 16 R16 -0.00715 -0.00165 0.00353 0.08533 17 A1 -0.02281 -0.01550 -0.00307 0.09069 18 A2 -0.01335 0.04428 0.00018 0.09513 19 A3 -0.01258 -0.03034 -0.00012 0.10074 20 A4 -0.00922 0.00930 0.00108 0.11581 21 A5 0.05199 -0.00113 0.00407 0.12028 22 A6 0.00263 -0.00008 0.00162 0.15839 23 A7 0.01598 0.01146 0.00206 0.15995 24 A8 0.01467 -0.00264 -0.02986 0.16999 25 A9 -0.03106 -0.00186 -0.00352 0.18123 26 A10 0.00677 0.00319 -0.00929 0.18243 27 A11 -0.01286 0.00507 0.02013 0.21351 28 A12 0.00698 -0.00888 0.00191 0.21983 29 A13 -0.02093 0.00208 0.00398 0.23519 30 A14 -0.00730 -0.00904 0.00016 0.36012 31 A15 -0.02552 -0.01468 -0.00043 0.36014 32 A16 -0.01146 0.00036 -0.00050 0.36150 33 A17 0.02747 -0.00536 0.00076 0.36188 34 A18 0.03905 0.02819 -0.00275 0.36244 35 A19 0.05205 0.01880 0.00109 0.36257 36 A20 0.00708 -0.01576 -0.00028 0.37226 37 A21 -0.01856 -0.04672 -0.00149 0.37233 38 A22 -0.02084 0.01011 0.00013 0.37262 39 A23 -0.00703 0.02001 0.00230 0.37271 40 A24 -0.01312 0.01669 0.00724 0.39086 41 A25 -0.00565 -0.00422 0.00090 0.42313 42 A26 0.17297 -0.02997 0.00216 0.47781 43 A27 -0.14579 0.03843 0.000001000.00000 44 A28 0.16579 -0.03536 0.000001000.00000 45 A29 0.10605 0.03255 0.000001000.00000 46 A30 -0.32985 0.00802 0.000001000.00000 47 D1 -0.12475 -0.10212 0.000001000.00000 48 D2 -0.12708 -0.04227 0.000001000.00000 49 D3 -0.09456 -0.13159 0.000001000.00000 50 D4 -0.09689 -0.07174 0.000001000.00000 51 D5 -0.08325 -0.14140 0.000001000.00000 52 D6 -0.08558 -0.08155 0.000001000.00000 53 D7 0.09298 0.19287 0.000001000.00000 54 D8 0.10479 0.20777 0.000001000.00000 55 D9 0.07997 0.18590 0.000001000.00000 56 D10 0.09371 0.14584 0.000001000.00000 57 D11 0.10552 0.16075 0.000001000.00000 58 D12 0.08070 0.13887 0.000001000.00000 59 D13 0.11494 0.15663 0.000001000.00000 60 D14 0.12675 0.17153 0.000001000.00000 61 D15 0.10193 0.14966 0.000001000.00000 62 D16 0.09306 -0.06949 0.000001000.00000 63 D17 0.07413 -0.05610 0.000001000.00000 64 D18 0.09549 -0.13203 0.000001000.00000 65 D19 0.07655 -0.11864 0.000001000.00000 66 D20 -0.07428 0.21903 0.000001000.00000 67 D21 -0.04574 0.22242 0.000001000.00000 68 D22 -0.07358 0.20258 0.000001000.00000 69 D23 -0.09283 0.23177 0.000001000.00000 70 D24 -0.06429 0.23516 0.000001000.00000 71 D25 -0.09213 0.21533 0.000001000.00000 72 D26 0.06680 -0.07898 0.000001000.00000 73 D27 -0.29780 -0.00223 0.000001000.00000 74 D28 0.10672 -0.02049 0.000001000.00000 75 D29 0.04141 -0.09167 0.000001000.00000 76 D30 -0.32319 -0.01493 0.000001000.00000 77 D31 0.08132 -0.03319 0.000001000.00000 78 D32 0.06469 -0.07815 0.000001000.00000 79 D33 -0.29991 -0.00140 0.000001000.00000 80 D34 0.10460 -0.01966 0.000001000.00000 81 D35 -0.09434 -0.11853 0.000001000.00000 82 D36 0.26760 -0.19085 0.000001000.00000 83 D37 0.02230 -0.18096 0.000001000.00000 84 D38 -0.14264 -0.12468 0.000001000.00000 85 D39 0.21930 -0.19700 0.000001000.00000 86 D40 -0.02600 -0.18711 0.000001000.00000 87 D41 -0.10623 -0.15745 0.000001000.00000 88 D42 0.25571 -0.22978 0.000001000.00000 89 D43 0.01041 -0.21989 0.000001000.00000 RFO step: Lambda0=7.336464565D-03 Lambda=-1.55332416D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11804886 RMS(Int)= 0.01681944 Iteration 2 RMS(Cart)= 0.01643325 RMS(Int)= 0.00236506 Iteration 3 RMS(Cart)= 0.00022586 RMS(Int)= 0.00235391 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00235391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 -0.00047 0.00000 -0.00059 -0.00059 2.05989 R2 2.84358 0.00638 0.00000 0.00940 0.00859 2.85217 R3 2.07480 -0.00069 0.00000 -0.00018 -0.00018 2.07462 R4 2.09020 -0.00239 0.00000 -0.00641 -0.00641 2.08379 R5 2.97254 -0.01789 0.00000 -0.02555 -0.02753 2.94501 R6 2.52544 0.00204 0.00000 0.00084 0.00158 2.52702 R7 2.05921 -0.00009 0.00000 -0.00157 -0.00157 2.05764 R8 2.86378 -0.00153 0.00000 -0.01031 -0.00840 2.85538 R9 2.07351 0.00168 0.00000 -0.00022 -0.00022 2.07329 R10 2.08326 -0.00010 0.00000 -0.00166 -0.00166 2.08161 R11 2.79955 0.03369 0.00000 0.14383 0.14435 2.94390 R12 2.07524 -0.00036 0.00000 -0.00181 -0.00181 2.07342 R13 2.07932 -0.00191 0.00000 -0.00528 -0.00528 2.07405 R14 2.90267 0.00223 0.00000 0.01103 0.01078 2.91345 R15 2.07467 -0.00032 0.00000 -0.00152 -0.00152 2.07315 R16 2.07662 0.00139 0.00000 0.00028 0.00028 2.07690 A1 1.97210 -0.00181 0.00000 -0.01214 -0.00850 1.96360 A2 1.84673 0.00119 0.00000 -0.00629 -0.00337 1.84336 A3 1.93379 0.00567 0.00000 0.07191 0.06269 1.99649 A4 1.82420 0.00235 0.00000 0.00264 0.00071 1.82491 A5 1.96970 -0.00296 0.00000 -0.03536 -0.03145 1.93825 A6 1.90897 -0.00464 0.00000 -0.02492 -0.02455 1.88442 A7 2.05414 -0.00082 0.00000 -0.02224 -0.01925 2.03489 A8 2.10234 -0.00257 0.00000 -0.01787 -0.01422 2.08811 A9 2.11912 0.00354 0.00000 0.03737 0.03046 2.14958 A10 2.08717 0.00171 0.00000 0.00206 0.00411 2.09128 A11 2.14624 -0.00194 0.00000 -0.00641 -0.01092 2.13532 A12 2.04841 0.00025 0.00000 0.00596 0.00793 2.05634 A13 1.91511 0.00136 0.00000 0.02057 0.02169 1.93680 A14 1.89220 -0.00055 0.00000 0.00518 0.00475 1.89694 A15 1.99258 -0.00449 0.00000 -0.01844 -0.02105 1.97153 A16 1.83237 -0.00103 0.00000 0.00027 0.00014 1.83252 A17 1.93052 0.00332 0.00000 0.02290 0.02457 1.95509 A18 1.89360 0.00160 0.00000 -0.03011 -0.03049 1.86311 A19 1.91677 -0.00090 0.00000 -0.03283 -0.02984 1.88693 A20 1.95398 -0.00283 0.00000 -0.02177 -0.01967 1.93431 A21 1.92181 0.00047 0.00000 0.06716 0.05729 1.97910 A22 1.84834 0.00125 0.00000 0.00088 -0.00126 1.84707 A23 1.92031 0.00175 0.00000 -0.00655 -0.00312 1.91719 A24 1.90130 0.00035 0.00000 -0.00988 -0.00661 1.89469 A25 1.92868 0.00027 0.00000 0.01436 0.00852 1.93719 A26 1.99770 -0.00249 0.00000 -0.04174 -0.04015 1.95755 A27 1.86209 0.00307 0.00000 0.00764 0.00960 1.87169 A28 1.95466 -0.00155 0.00000 -0.00004 0.00136 1.95602 A29 1.88113 0.00049 0.00000 -0.00096 0.00083 1.88196 A30 1.83087 0.00069 0.00000 0.02377 0.02295 1.85382 D1 0.54539 0.00195 0.00000 0.21028 0.21178 0.75717 D2 -2.72770 0.00299 0.00000 0.18504 0.18647 -2.54124 D3 -1.44041 -0.00066 0.00000 0.21685 0.21706 -1.22335 D4 1.56968 0.00038 0.00000 0.19162 0.19175 1.76142 D5 2.77543 0.00118 0.00000 0.21231 0.21471 2.99014 D6 -0.49767 0.00222 0.00000 0.18707 0.18940 -0.30827 D7 2.99416 0.00047 0.00000 -0.23248 -0.23415 2.76001 D8 -1.24098 -0.00030 0.00000 -0.26578 -0.26524 -1.50622 D9 0.87693 -0.00143 0.00000 -0.24635 -0.24716 0.62977 D10 -1.05768 0.00033 0.00000 -0.21790 -0.21970 -1.27739 D11 0.99036 -0.00044 0.00000 -0.25120 -0.25079 0.73956 D12 3.10827 -0.00157 0.00000 -0.23177 -0.23271 2.87556 D13 0.96497 -0.00150 0.00000 -0.25162 -0.25126 0.71370 D14 3.01301 -0.00226 0.00000 -0.28492 -0.28235 2.73065 D15 -1.15227 -0.00340 0.00000 -0.26549 -0.26427 -1.41654 D16 0.06550 -0.00157 0.00000 0.00975 0.01121 0.07670 D17 -3.01834 -0.00197 0.00000 -0.02429 -0.02219 -3.04053 D18 -2.94099 -0.00279 0.00000 0.03584 0.03749 -2.90351 D19 0.25836 -0.00319 0.00000 0.00180 0.00409 0.26245 D20 -2.57777 0.00134 0.00000 -0.15479 -0.15445 -2.73223 D21 1.71331 0.00215 0.00000 -0.16873 -0.16896 1.54435 D22 -0.39950 0.00346 0.00000 -0.12183 -0.12041 -0.51990 D23 0.62038 0.00090 0.00000 -0.18801 -0.18711 0.43326 D24 -1.37173 0.00171 0.00000 -0.20195 -0.20162 -1.57335 D25 2.79865 0.00302 0.00000 -0.15505 -0.15306 2.64559 D26 0.78373 -0.00324 0.00000 0.03633 0.03495 0.81868 D27 -1.44234 0.00070 0.00000 0.05831 0.05811 -1.38423 D28 2.82410 -0.00076 0.00000 0.04710 0.04612 2.87022 D29 2.95379 -0.00219 0.00000 0.06807 0.06747 3.02126 D30 0.72772 0.00175 0.00000 0.09004 0.09063 0.81835 D31 -1.28903 0.00029 0.00000 0.07884 0.07864 -1.21038 D32 -1.32830 -0.00073 0.00000 0.06369 0.06310 -1.26520 D33 2.72881 0.00321 0.00000 0.08567 0.08626 2.81507 D34 0.71207 0.00175 0.00000 0.07446 0.07427 0.78634 D35 -1.04394 0.00299 0.00000 0.15100 0.15221 -0.89173 D36 1.20560 -0.00140 0.00000 0.10655 0.10644 1.31204 D37 -3.07249 -0.00112 0.00000 0.13464 0.13550 -2.93699 D38 3.12413 0.00266 0.00000 0.15268 0.15403 -3.00503 D39 -0.90952 -0.00172 0.00000 0.10822 0.10826 -0.80126 D40 1.09558 -0.00144 0.00000 0.13631 0.13732 1.23289 D41 1.10512 0.00000 0.00000 0.16089 0.16098 1.26610 D42 -2.92853 -0.00438 0.00000 0.11643 0.11521 -2.81332 D43 -0.92344 -0.00411 0.00000 0.14452 0.14427 -0.77917 Item Value Threshold Converged? Maximum Force 0.033686 0.000450 NO RMS Force 0.004601 0.000300 NO Maximum Displacement 0.387414 0.001800 NO RMS Displacement 0.127828 0.001200 NO Predicted change in Energy=-3.500050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.922657 1.160309 1.151961 2 6 0 -0.584931 1.483751 -0.448541 3 6 0 0.307871 0.633508 0.422084 4 1 0 -0.075822 2.381826 -0.822071 5 1 0 -1.372015 1.869378 0.220581 6 6 0 0.242325 -0.701759 0.453366 7 1 0 0.744090 -1.250040 1.249125 8 6 0 -0.485272 -1.500389 -0.603005 9 1 0 -0.785187 -2.482158 -0.215839 10 1 0 0.215142 -1.719767 -1.424395 11 6 0 -1.278024 0.709276 -1.609797 12 1 0 -2.164387 1.277920 -1.917803 13 1 0 -0.627909 0.666562 -2.493040 14 6 0 -1.684546 -0.728517 -1.229767 15 1 0 -2.572179 -0.749268 -0.585386 16 1 0 -1.963506 -1.254623 -2.153511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.222395 0.000000 3 C 1.090046 1.509303 0.000000 4 H 2.527027 1.097841 2.179853 0.000000 5 H 2.575998 1.102694 2.095232 1.740644 0.000000 6 C 2.101947 2.504844 1.337241 3.352083 3.044836 7 H 2.418907 3.481663 2.102864 4.260582 3.907246 8 C 3.484463 2.989797 2.496678 3.909889 3.580494 9 H 4.249138 3.977774 3.362900 4.952682 4.412561 10 H 3.928488 3.443100 2.992655 4.155781 4.255229 11 C 3.560018 1.558431 2.578632 2.205272 2.169090 12 H 4.355126 2.166975 3.464448 2.604101 2.355920 13 H 3.991750 2.202186 3.061818 2.457451 3.060097 14 C 4.004722 2.591062 2.924629 3.525400 2.991696 15 H 4.344967 2.992367 3.349889 4.011430 2.991201 16 H 5.008789 3.508003 3.918913 4.308113 3.968066 6 7 8 9 10 6 C 0.000000 7 H 1.088858 0.000000 8 C 1.511002 2.237049 0.000000 9 H 2.161813 2.450086 1.097140 0.000000 10 H 2.136133 2.765526 1.101539 1.744278 0.000000 11 C 2.925598 4.012642 2.554350 3.517280 2.857301 12 H 3.915845 4.987911 3.502446 4.351673 3.858982 13 H 3.363172 4.422617 2.878933 3.889064 2.747236 14 C 2.558611 3.509297 1.557843 2.216338 2.151574 15 H 3.000450 3.822805 2.218034 2.516508 3.068381 16 H 3.459358 4.348450 2.156303 2.578730 2.344030 11 12 13 14 15 11 C 0.000000 12 H 1.097208 0.000000 13 H 1.097539 1.750834 0.000000 14 C 1.541731 2.174726 2.158376 0.000000 15 H 2.202637 2.459903 3.069838 1.097064 0.000000 16 H 2.149979 2.551408 2.364329 1.099048 1.756383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.575726 -2.040276 -0.040858 2 6 0 -1.490688 0.180335 -0.067227 3 6 0 -0.884188 -1.199408 0.013160 4 1 0 -2.398076 0.276725 0.543192 5 1 0 -1.842788 0.289736 -1.106453 6 6 0 0.433496 -1.422929 -0.031121 7 1 0 0.806228 -2.433173 -0.192641 8 6 0 1.447574 -0.320388 0.166811 9 1 0 2.406724 -0.581069 -0.297726 10 1 0 1.666776 -0.231462 1.242650 11 6 0 -0.492323 1.340307 0.226775 12 1 0 -0.891508 2.256802 -0.225500 13 1 0 -0.432292 1.539811 1.304358 14 6 0 0.930630 1.072193 -0.302615 15 1 0 0.994845 1.191968 -1.391229 16 1 0 1.598819 1.830281 0.129512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734354 4.5332857 2.4790792 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6046975752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989087 0.005532 0.001351 -0.147221 Ang= 16.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.641821806 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002107994 0.000133286 0.001697444 2 6 -0.005719840 -0.004114608 -0.004462577 3 6 -0.004554631 -0.000422018 0.003797429 4 1 0.001891488 -0.001869078 -0.001946377 5 1 0.000115058 0.001504610 -0.000410624 6 6 0.001366669 0.000971689 -0.003692551 7 1 0.005120440 -0.000526783 -0.003294499 8 6 -0.007336285 0.003997891 -0.002053091 9 1 -0.003346271 0.001342028 0.000440278 10 1 0.001663231 -0.000986715 0.001558988 11 6 0.001043760 0.004344290 0.006908103 12 1 -0.000179386 -0.000626278 -0.001317263 13 1 0.003081562 0.000335046 0.002057932 14 6 0.009176741 -0.006273245 -0.004476269 15 1 0.003101604 0.001910394 0.003816588 16 1 -0.003316145 0.000279492 0.001376488 ------------------------------------------------------------------- Cartesian Forces: Max 0.009176741 RMS 0.003356671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008567507 RMS 0.001746627 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00166 0.00136 0.01097 0.01369 0.02029 Eigenvalues --- 0.02897 0.03012 0.03938 0.04356 0.04914 Eigenvalues --- 0.04985 0.05827 0.06018 0.07373 0.08082 Eigenvalues --- 0.08693 0.09164 0.09857 0.10184 0.11574 Eigenvalues --- 0.12385 0.15805 0.16012 0.17176 0.18717 Eigenvalues --- 0.18784 0.21989 0.23578 0.25785 0.36012 Eigenvalues --- 0.36015 0.36158 0.36199 0.36247 0.36257 Eigenvalues --- 0.37225 0.37234 0.37266 0.37301 0.39195 Eigenvalues --- 0.42522 0.478671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D11 D13 D10 D8 1 0.25123 0.24835 0.23834 0.23546 0.22093 D7 D15 D4 D12 D33 1 0.20804 0.20238 -0.20057 0.19949 -0.18850 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00650 -0.00005 -0.00020 -0.00166 2 R2 0.03622 0.00042 -0.00836 0.00136 3 R3 -0.00780 -0.00283 0.00686 0.01097 4 R4 -0.00862 0.00081 0.00006 0.01369 5 R5 -0.09588 -0.03169 -0.00083 0.02029 6 R6 -0.00775 0.00207 0.00065 0.02897 7 R7 -0.00625 -0.00031 -0.00096 0.03012 8 R8 0.03537 0.00329 -0.00030 0.03938 9 R9 -0.00749 0.00118 -0.00146 0.04356 10 R10 -0.00856 0.00050 -0.00082 0.04914 11 R11 -0.10538 0.07926 0.00088 0.04985 12 R12 -0.00557 -0.00121 0.00078 0.05827 13 R13 -0.00563 -0.00116 0.00121 0.06018 14 R14 -0.00511 0.00031 -0.00062 0.07373 15 R15 -0.00554 0.00018 -0.00121 0.08082 16 R16 -0.00594 0.00130 -0.00103 0.08693 17 A1 -0.02943 0.02325 0.00088 0.09164 18 A2 -0.01483 -0.00732 -0.00012 0.09857 19 A3 -0.01322 -0.01349 -0.00026 0.10184 20 A4 -0.01138 0.00830 -0.00042 0.11574 21 A5 0.06060 0.00742 0.00022 0.12385 22 A6 0.00525 -0.01932 0.00044 0.15805 23 A7 0.01544 0.00274 0.00021 0.16012 24 A8 0.01491 -0.00673 -0.00248 0.17176 25 A9 -0.03066 -0.00303 -0.00053 0.18717 26 A10 0.00590 -0.00528 0.00090 0.18784 27 A11 -0.01131 0.01999 -0.00035 0.21989 28 A12 0.00568 -0.01347 0.00100 0.23578 29 A13 -0.02450 -0.01149 -0.01095 0.25785 30 A14 -0.01174 -0.00152 0.00015 0.36012 31 A15 -0.01821 0.02044 0.00018 0.36015 32 A16 -0.01466 -0.00509 -0.00021 0.36158 33 A17 0.02357 0.00527 -0.00021 0.36199 34 A18 0.04784 -0.00971 0.00013 0.36247 35 A19 0.05835 0.00816 -0.00032 0.36257 36 A20 0.01137 -0.02318 -0.00003 0.37225 37 A21 -0.01993 -0.00690 0.00010 0.37234 38 A22 -0.02311 0.01732 -0.00020 0.37266 39 A23 -0.01387 0.02724 -0.00101 0.37301 40 A24 -0.01322 -0.02016 -0.00159 0.39195 41 A25 -0.00482 0.00918 -0.00284 0.42522 42 A26 0.17045 -0.00993 -0.00153 0.47867 43 A27 -0.12924 -0.00805 0.000001000.00000 44 A28 0.15359 0.02237 0.000001000.00000 45 A29 0.09255 -0.00956 0.000001000.00000 46 A30 -0.31301 -0.00636 0.000001000.00000 47 D1 -0.16271 -0.13151 0.000001000.00000 48 D2 -0.16337 -0.18365 0.000001000.00000 49 D3 -0.12645 -0.14843 0.000001000.00000 50 D4 -0.12711 -0.20057 0.000001000.00000 51 D5 -0.11554 -0.11205 0.000001000.00000 52 D6 -0.11620 -0.16419 0.000001000.00000 53 D7 0.12985 0.20804 0.000001000.00000 54 D8 0.14203 0.22093 0.000001000.00000 55 D9 0.11885 0.17208 0.000001000.00000 56 D10 0.13141 0.23546 0.000001000.00000 57 D11 0.14360 0.24835 0.000001000.00000 58 D12 0.12042 0.19949 0.000001000.00000 59 D13 0.15275 0.23834 0.000001000.00000 60 D14 0.16493 0.25123 0.000001000.00000 61 D15 0.14175 0.20238 0.000001000.00000 62 D16 0.08444 0.00240 0.000001000.00000 63 D17 0.07055 -0.05874 0.000001000.00000 64 D18 0.08524 0.05524 0.000001000.00000 65 D19 0.07135 -0.00591 0.000001000.00000 66 D20 -0.04285 0.15806 0.000001000.00000 67 D21 -0.00486 0.17142 0.000001000.00000 68 D22 -0.04556 0.17203 0.000001000.00000 69 D23 -0.05648 0.09798 0.000001000.00000 70 D24 -0.01849 0.11134 0.000001000.00000 71 D25 -0.05920 0.11195 0.000001000.00000 72 D26 0.05651 -0.15556 0.000001000.00000 73 D27 -0.27564 -0.18481 0.000001000.00000 74 D28 0.08845 -0.16680 0.000001000.00000 75 D29 0.02788 -0.15023 0.000001000.00000 76 D30 -0.30427 -0.17948 0.000001000.00000 77 D31 0.05982 -0.16148 0.000001000.00000 78 D32 0.05025 -0.15925 0.000001000.00000 79 D33 -0.28190 -0.18850 0.000001000.00000 80 D34 0.08219 -0.17050 0.000001000.00000 81 D35 -0.11207 -0.01343 0.000001000.00000 82 D36 0.22922 -0.00210 0.000001000.00000 83 D37 -0.00847 -0.00313 0.000001000.00000 84 D38 -0.16347 -0.03890 0.000001000.00000 85 D39 0.17783 -0.02758 0.000001000.00000 86 D40 -0.05986 -0.02860 0.000001000.00000 87 D41 -0.12100 -0.06308 0.000001000.00000 88 D42 0.22029 -0.05176 0.000001000.00000 89 D43 -0.01739 -0.05278 0.000001000.00000 RFO step: Lambda0=2.268049782D-05 Lambda=-9.47274582D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08739662 RMS(Int)= 0.00728083 Iteration 2 RMS(Cart)= 0.00722789 RMS(Int)= 0.00105875 Iteration 3 RMS(Cart)= 0.00005695 RMS(Int)= 0.00105700 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00105700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05989 0.00001 0.00000 -0.00085 -0.00085 2.05904 R2 2.85217 -0.00092 0.00000 -0.00058 -0.00076 2.85141 R3 2.07462 0.00001 0.00000 0.00097 0.00097 2.07559 R4 2.08379 0.00019 0.00000 -0.00254 -0.00254 2.08125 R5 2.94501 -0.00841 0.00000 -0.11016 -0.10934 2.83567 R6 2.52702 -0.00159 0.00000 -0.00256 -0.00310 2.52392 R7 2.05764 0.00022 0.00000 0.00218 0.00218 2.05982 R8 2.85538 -0.00151 0.00000 -0.01234 -0.01290 2.84248 R9 2.07329 -0.00013 0.00000 0.00491 0.00491 2.07820 R10 2.08161 0.00009 0.00000 -0.00011 -0.00011 2.08150 R11 2.94390 -0.00857 0.00000 -0.02147 -0.02084 2.92305 R12 2.07342 0.00019 0.00000 0.00154 0.00154 2.07496 R13 2.07405 0.00016 0.00000 0.00126 0.00126 2.07531 R14 2.91345 -0.00039 0.00000 -0.00681 -0.00705 2.90640 R15 2.07315 -0.00030 0.00000 0.00053 0.00053 2.07368 R16 2.07690 -0.00045 0.00000 -0.00487 -0.00487 2.07203 A1 1.96360 -0.00039 0.00000 -0.03557 -0.03549 1.92811 A2 1.84336 0.00061 0.00000 0.05598 0.05617 1.89953 A3 1.99649 0.00011 0.00000 -0.01105 -0.01326 1.98323 A4 1.82491 0.00052 0.00000 0.00613 0.00652 1.83144 A5 1.93825 -0.00074 0.00000 -0.01547 -0.01656 1.92169 A6 1.88442 0.00004 0.00000 0.00819 0.00873 1.89315 A7 2.03489 0.00028 0.00000 0.00573 0.00556 2.04046 A8 2.08811 0.00048 0.00000 -0.00653 -0.00685 2.08127 A9 2.14958 -0.00065 0.00000 0.01455 0.01057 2.16014 A10 2.09128 0.00028 0.00000 0.00067 0.00189 2.09318 A11 2.13532 -0.00016 0.00000 0.00720 0.00400 2.13931 A12 2.05634 -0.00011 0.00000 -0.00860 -0.00719 2.04915 A13 1.93680 0.00065 0.00000 0.01031 0.01141 1.94821 A14 1.89694 -0.00095 0.00000 -0.00320 -0.00341 1.89353 A15 1.97153 0.00026 0.00000 -0.01998 -0.02174 1.94979 A16 1.83252 0.00057 0.00000 0.00262 0.00248 1.83499 A17 1.95509 -0.00113 0.00000 -0.01565 -0.01614 1.93895 A18 1.86311 0.00059 0.00000 0.02880 0.03031 1.89342 A19 1.88693 -0.00049 0.00000 0.00994 0.01003 1.89696 A20 1.93431 -0.00069 0.00000 -0.01605 -0.01514 1.91917 A21 1.97910 0.00029 0.00000 -0.02379 -0.02501 1.95409 A22 1.84707 0.00057 0.00000 0.00029 -0.00003 1.84705 A23 1.91719 0.00025 0.00000 0.00378 0.00442 1.92161 A24 1.89469 0.00009 0.00000 0.02728 0.02710 1.92179 A25 1.93719 0.00081 0.00000 0.00619 0.00350 1.94069 A26 1.95755 -0.00072 0.00000 -0.05126 -0.05300 1.90455 A27 1.87169 0.00005 0.00000 0.05033 0.04897 1.92066 A28 1.95602 -0.00136 0.00000 -0.06462 -0.06725 1.88877 A29 1.88196 0.00086 0.00000 0.04324 0.04304 1.92500 A30 1.85382 0.00048 0.00000 0.02703 0.02903 1.88286 D1 0.75717 0.00118 0.00000 0.00625 0.00511 0.76228 D2 -2.54124 0.00207 0.00000 0.10661 0.10624 -2.43500 D3 -1.22335 0.00041 0.00000 -0.01586 -0.01639 -1.23974 D4 1.76142 0.00130 0.00000 0.08450 0.08474 1.84617 D5 2.99014 -0.00012 0.00000 -0.05716 -0.05804 2.93210 D6 -0.30827 0.00078 0.00000 0.04320 0.04310 -0.26518 D7 2.76001 0.00025 0.00000 0.07549 0.07503 2.83504 D8 -1.50622 0.00027 0.00000 0.07284 0.07246 -1.43376 D9 0.62977 0.00009 0.00000 0.07920 0.07874 0.70851 D10 -1.27739 -0.00086 0.00000 0.00276 0.00253 -1.27486 D11 0.73956 -0.00084 0.00000 0.00011 -0.00004 0.73952 D12 2.87556 -0.00102 0.00000 0.00647 0.00623 2.88179 D13 0.71370 -0.00062 0.00000 0.00656 0.00642 0.72012 D14 2.73065 -0.00059 0.00000 0.00391 0.00385 2.73450 D15 -1.41654 -0.00078 0.00000 0.01027 0.01013 -1.40641 D16 0.07670 -0.00157 0.00000 -0.09622 -0.09762 -0.02092 D17 -3.04053 -0.00191 0.00000 -0.05962 -0.06071 -3.10123 D18 -2.90351 -0.00246 0.00000 -0.20062 -0.20209 -3.10560 D19 0.26245 -0.00281 0.00000 -0.16403 -0.16518 0.09727 D20 -2.73223 0.00310 0.00000 0.17536 0.17468 -2.55755 D21 1.54435 0.00260 0.00000 0.16838 0.16736 1.71171 D22 -0.51990 0.00233 0.00000 0.14683 0.14524 -0.37466 D23 0.43326 0.00275 0.00000 0.21114 0.21060 0.64386 D24 -1.57335 0.00226 0.00000 0.20416 0.20328 -1.37006 D25 2.64559 0.00198 0.00000 0.18261 0.18116 2.82675 D26 0.81868 -0.00113 0.00000 -0.00823 -0.00978 0.80891 D27 -1.38423 0.00061 0.00000 0.11241 0.11100 -1.27323 D28 2.87022 0.00039 0.00000 0.07717 0.07691 2.94713 D29 3.02126 -0.00095 0.00000 -0.02331 -0.02434 2.99692 D30 0.81835 0.00078 0.00000 0.09734 0.09644 0.91479 D31 -1.21038 0.00057 0.00000 0.06209 0.06235 -1.14803 D32 -1.26520 -0.00050 0.00000 -0.01151 -0.01233 -1.27753 D33 2.81507 0.00123 0.00000 0.10914 0.10845 2.92352 D34 0.78634 0.00101 0.00000 0.07390 0.07436 0.86070 D35 -0.89173 -0.00087 0.00000 -0.10936 -0.10982 -1.00154 D36 1.31204 -0.00225 0.00000 -0.22253 -0.22205 1.08999 D37 -2.93699 -0.00190 0.00000 -0.19941 -0.20027 -3.13726 D38 -3.00503 -0.00063 0.00000 -0.10863 -0.10885 -3.11388 D39 -0.80126 -0.00200 0.00000 -0.22180 -0.22108 -1.02234 D40 1.23289 -0.00166 0.00000 -0.19869 -0.19930 1.03359 D41 1.26610 -0.00149 0.00000 -0.12624 -0.12685 1.13924 D42 -2.81332 -0.00287 0.00000 -0.23941 -0.23909 -3.05241 D43 -0.77917 -0.00252 0.00000 -0.21630 -0.21731 -0.99648 Item Value Threshold Converged? Maximum Force 0.008568 0.000450 NO RMS Force 0.001747 0.000300 NO Maximum Displacement 0.306317 0.001800 NO RMS Displacement 0.089828 0.001200 NO Predicted change in Energy=-8.138476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.827989 1.153788 1.184928 2 6 0 -0.657403 1.463672 -0.442879 3 6 0 0.228984 0.624675 0.444352 4 1 0 -0.117454 2.353161 -0.794512 5 1 0 -1.491850 1.857467 0.158449 6 6 0 0.266176 -0.709904 0.407675 7 1 0 0.906186 -1.255399 1.101174 8 6 0 -0.490010 -1.513322 -0.614701 9 1 0 -0.836159 -2.471950 -0.201616 10 1 0 0.201891 -1.783648 -1.428001 11 6 0 -1.226117 0.710731 -1.609650 12 1 0 -2.080077 1.273605 -2.009117 13 1 0 -0.489299 0.667166 -2.422827 14 6 0 -1.666133 -0.710006 -1.218066 15 1 0 -2.465930 -0.627855 -0.471245 16 1 0 -2.072487 -1.236171 -2.090005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.225348 0.000000 3 C 1.089596 1.508900 0.000000 4 H 2.500108 1.098354 2.154639 0.000000 5 H 2.632580 1.101350 2.136068 1.744366 0.000000 6 C 2.095974 2.510154 1.335601 3.312822 3.121564 7 H 2.411911 3.496035 2.103496 4.202758 4.040946 8 C 3.476962 2.986643 2.491903 3.888550 3.600509 9 H 4.223490 3.947060 3.337797 4.914240 4.393566 10 H 3.980946 3.500563 3.050650 4.197199 4.317789 11 C 3.496472 1.500570 2.518660 2.142700 2.124098 12 H 4.321241 2.124436 3.431091 2.548057 2.320614 13 H 3.871427 2.140765 2.956087 2.373238 3.014118 14 C 3.933034 2.518597 2.852452 3.458439 2.918405 15 H 4.094760 2.765151 3.109616 3.808713 2.742657 16 H 4.984963 3.464772 3.896471 4.287629 3.868240 6 7 8 9 10 6 C 0.000000 7 H 1.090009 0.000000 8 C 1.504177 2.227131 0.000000 9 H 2.165914 2.492593 1.099739 0.000000 10 H 2.127619 2.678022 1.101481 1.747949 0.000000 11 C 2.883528 3.970006 2.545228 3.502011 2.879953 12 H 3.908976 4.998754 3.498525 4.340918 3.858999 13 H 3.237098 4.249967 2.832640 3.861106 2.733846 14 C 2.525243 3.506159 1.546814 2.196923 2.164785 15 H 2.871173 3.773258 2.169998 2.475791 3.060802 16 H 3.461893 4.365374 2.181186 2.573261 2.431209 11 12 13 14 15 11 C 0.000000 12 H 1.098021 0.000000 13 H 1.098205 1.751998 0.000000 14 C 1.538001 2.175276 2.175544 0.000000 15 H 2.150561 2.475779 3.064770 1.097344 0.000000 16 H 2.176582 2.511091 2.497989 1.096472 1.773480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.712600 -2.445203 -0.093145 2 6 0 -1.443884 -0.343456 -0.085802 3 6 0 -0.377621 -1.409944 -0.036154 4 1 0 -2.293219 -0.619325 0.553657 5 1 0 -1.858044 -0.301926 -1.105468 6 6 0 0.931472 -1.149268 0.010224 7 1 0 1.649611 -1.969266 0.010585 8 6 0 1.474997 0.247193 0.140714 9 1 0 2.426777 0.363599 -0.397792 10 1 0 1.719224 0.429521 1.199189 11 6 0 -0.944923 1.023458 0.280664 12 1 0 -1.667672 1.769138 -0.076050 13 1 0 -0.917105 1.131964 1.373141 14 6 0 0.444580 1.307223 -0.314488 15 1 0 0.361163 1.280969 -1.408342 16 1 0 0.784139 2.309292 -0.026722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7409490 4.5427995 2.5425125 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6226922144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982058 -0.001483 -0.006580 -0.188458 Ang= -21.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.646310980 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000595074 0.000412562 0.000391207 2 6 0.005292890 0.009634391 0.013521721 3 6 -0.000979251 0.001578626 0.004481215 4 1 0.001191814 0.000390463 0.000719493 5 1 0.001198168 0.001130800 0.003041045 6 6 0.003211956 -0.000407139 -0.001558597 7 1 0.000450034 0.000656775 -0.000504454 8 6 -0.004438983 0.000712260 -0.006092486 9 1 -0.000983433 0.002227224 0.001071893 10 1 0.000593133 -0.001524396 -0.000065327 11 6 -0.007339299 -0.007957409 -0.015572716 12 1 -0.000461664 -0.001688832 -0.001846776 13 1 0.001066088 -0.002618724 -0.000018545 14 6 0.004325083 -0.000721897 0.001546895 15 1 -0.001306221 -0.001660963 0.000053992 16 1 -0.001225240 -0.000163742 0.000831440 ------------------------------------------------------------------- Cartesian Forces: Max 0.015572716 RMS 0.004146524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022284188 RMS 0.002649573 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00560 0.00593 0.00990 0.01348 0.02028 Eigenvalues --- 0.03039 0.03131 0.04102 0.04438 0.04851 Eigenvalues --- 0.05065 0.05829 0.06047 0.07338 0.07989 Eigenvalues --- 0.08518 0.09099 0.09772 0.09906 0.11400 Eigenvalues --- 0.12253 0.15961 0.15997 0.18471 0.18951 Eigenvalues --- 0.19758 0.22014 0.23446 0.25611 0.36012 Eigenvalues --- 0.36015 0.36159 0.36199 0.36253 0.36261 Eigenvalues --- 0.37226 0.37235 0.37269 0.37300 0.39105 Eigenvalues --- 0.42560 0.477801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D11 D13 D10 D4 1 0.25057 0.25042 0.24159 0.24144 -0.22082 D27 D8 D33 D15 D12 1 -0.21333 0.20870 -0.20558 0.20506 0.20491 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00610 -0.00015 -0.00163 -0.00560 2 R2 0.03469 0.00183 -0.00310 0.00593 3 R3 -0.00738 -0.00324 0.00310 0.00990 4 R4 -0.00775 0.00058 0.00042 0.01348 5 R5 -0.09225 -0.08420 0.00039 0.02028 6 R6 -0.00772 0.00093 -0.00080 0.03039 7 R7 -0.00618 -0.00018 0.00088 0.03131 8 R8 0.03870 0.00251 -0.00056 0.04102 9 R9 -0.00745 0.00167 -0.00062 0.04438 10 R10 -0.00795 -0.00026 -0.00160 0.04851 11 R11 -0.10543 0.09626 -0.00007 0.05065 12 R12 -0.00509 -0.00179 0.00103 0.05829 13 R13 -0.00512 -0.00185 -0.00089 0.06047 14 R14 -0.00595 0.00265 0.00004 0.07338 15 R15 -0.00497 -0.00082 -0.00219 0.07989 16 R16 -0.00481 0.00311 0.00082 0.08518 17 A1 -0.02419 0.03275 0.00198 0.09099 18 A2 -0.02296 -0.01633 -0.00014 0.09772 19 A3 -0.01114 -0.00673 0.00014 0.09906 20 A4 -0.01427 0.00900 0.00007 0.11400 21 A5 0.06649 0.00441 0.00071 0.12253 22 A6 0.00504 -0.02337 -0.00027 0.15961 23 A7 0.01426 0.00256 0.00027 0.15997 24 A8 0.01491 -0.00522 0.00775 0.18471 25 A9 -0.02980 -0.00193 -0.00045 0.18951 26 A10 0.00788 0.00280 0.02090 0.19758 27 A11 -0.01386 0.00868 -0.00267 0.22014 28 A12 0.00677 -0.00683 -0.00071 0.23446 29 A13 -0.02633 -0.00713 0.00677 0.25611 30 A14 -0.01685 -0.00372 -0.00037 0.36012 31 A15 -0.00921 0.01218 -0.00013 0.36015 32 A16 -0.01646 -0.00284 0.00100 0.36159 33 A17 0.02254 0.01589 0.00039 0.36199 34 A18 0.04741 -0.01634 0.00114 0.36253 35 A19 0.05856 -0.00182 -0.00169 0.36261 36 A20 0.01665 -0.02343 0.00051 0.37226 37 A21 -0.01855 -0.00225 0.00077 0.37235 38 A22 -0.02503 0.01908 -0.00090 0.37269 39 A23 -0.01245 0.03118 0.00089 0.37300 40 A24 -0.01841 -0.02127 -0.00014 0.39105 41 A25 -0.00749 0.00867 0.00511 0.42560 42 A26 0.18172 0.00377 0.00125 0.47780 43 A27 -0.12267 -0.01210 0.000001000.00000 44 A28 0.16761 0.03570 0.000001000.00000 45 A29 0.08920 -0.01956 0.000001000.00000 46 A30 -0.31135 -0.01619 0.000001000.00000 47 D1 -0.17177 -0.10432 0.000001000.00000 48 D2 -0.18440 -0.20137 0.000001000.00000 49 D3 -0.12837 -0.12377 0.000001000.00000 50 D4 -0.14101 -0.22082 0.000001000.00000 51 D5 -0.11103 -0.07784 0.000001000.00000 52 D6 -0.12366 -0.17488 0.000001000.00000 53 D7 0.12257 0.19972 0.000001000.00000 54 D8 0.13469 0.20870 0.000001000.00000 55 D9 0.11017 0.16319 0.000001000.00000 56 D10 0.13434 0.24144 0.000001000.00000 57 D11 0.14647 0.25042 0.000001000.00000 58 D12 0.12194 0.20491 0.000001000.00000 59 D13 0.15550 0.24159 0.000001000.00000 60 D14 0.16762 0.25057 0.000001000.00000 61 D15 0.14310 0.20506 0.000001000.00000 62 D16 0.09001 0.00992 0.000001000.00000 63 D17 0.07422 -0.08204 0.000001000.00000 64 D18 0.10299 0.10887 0.000001000.00000 65 D19 0.08719 0.01691 0.000001000.00000 66 D20 -0.05594 0.12565 0.000001000.00000 67 D21 -0.01123 0.13529 0.000001000.00000 68 D22 -0.05337 0.15048 0.000001000.00000 69 D23 -0.07142 0.03558 0.000001000.00000 70 D24 -0.02671 0.04522 0.000001000.00000 71 D25 -0.06885 0.06041 0.000001000.00000 72 D26 0.04793 -0.16145 0.000001000.00000 73 D27 -0.27085 -0.21333 0.000001000.00000 74 D28 0.07117 -0.18877 0.000001000.00000 75 D29 0.02352 -0.14951 0.000001000.00000 76 D30 -0.29526 -0.20139 0.000001000.00000 77 D31 0.04677 -0.17683 0.000001000.00000 78 D32 0.04370 -0.15370 0.000001000.00000 79 D33 -0.27508 -0.20558 0.000001000.00000 80 D34 0.06695 -0.18102 0.000001000.00000 81 D35 -0.09657 0.00290 0.000001000.00000 82 D36 0.22897 0.03545 0.000001000.00000 83 D37 0.00271 0.02593 0.000001000.00000 84 D38 -0.14988 -0.01481 0.000001000.00000 85 D39 0.17566 0.01774 0.000001000.00000 86 D40 -0.05060 0.00821 0.000001000.00000 87 D41 -0.10122 -0.04388 0.000001000.00000 88 D42 0.22432 -0.01132 0.000001000.00000 89 D43 -0.00194 -0.02085 0.000001000.00000 RFO step: Lambda0=4.381302278D-04 Lambda=-4.60744675D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05158795 RMS(Int)= 0.00174667 Iteration 2 RMS(Cart)= 0.00197528 RMS(Int)= 0.00039936 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00039936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00014 0.00000 0.00035 0.00035 2.05939 R2 2.85141 -0.00040 0.00000 -0.00197 -0.00190 2.84951 R3 2.07559 0.00067 0.00000 0.00118 0.00118 2.07677 R4 2.08125 0.00116 0.00000 0.00196 0.00196 2.08321 R5 2.83567 0.02228 0.00000 0.09655 0.09657 2.93223 R6 2.52392 0.00152 0.00000 0.00453 0.00452 2.52844 R7 2.05982 -0.00039 0.00000 -0.00071 -0.00071 2.05911 R8 2.84248 0.00384 0.00000 0.00708 0.00700 2.84949 R9 2.07820 -0.00123 0.00000 -0.00215 -0.00215 2.07605 R10 2.08150 0.00080 0.00000 0.00232 0.00232 2.08382 R11 2.92305 -0.00444 0.00000 -0.00991 -0.01003 2.91302 R12 2.07496 0.00016 0.00000 -0.00043 -0.00043 2.07452 R13 2.07531 0.00084 0.00000 0.00156 0.00156 2.07687 R14 2.90640 -0.00021 0.00000 -0.00530 -0.00518 2.90122 R15 2.07368 0.00086 0.00000 0.00338 0.00338 2.07706 R16 2.07203 -0.00013 0.00000 -0.00004 -0.00004 2.07199 A1 1.92811 -0.00056 0.00000 -0.00915 -0.00889 1.91922 A2 1.89953 -0.00068 0.00000 0.00732 0.00760 1.90714 A3 1.98323 -0.00246 0.00000 -0.02721 -0.02803 1.95519 A4 1.83144 -0.00074 0.00000 0.00669 0.00647 1.83790 A5 1.92169 0.00189 0.00000 0.00632 0.00606 1.92775 A6 1.89315 0.00272 0.00000 0.01944 0.01976 1.91291 A7 2.04046 0.00024 0.00000 0.00262 0.00278 2.04324 A8 2.08127 0.00122 0.00000 0.00210 0.00226 2.08353 A9 2.16014 -0.00143 0.00000 -0.00248 -0.00375 2.15639 A10 2.09318 -0.00169 0.00000 -0.01080 -0.01051 2.08266 A11 2.13931 0.00247 0.00000 0.02112 0.01975 2.15906 A12 2.04915 -0.00074 0.00000 -0.00809 -0.00781 2.04134 A13 1.94821 -0.00152 0.00000 -0.02343 -0.02323 1.92498 A14 1.89353 -0.00022 0.00000 0.01279 0.01320 1.90673 A15 1.94979 0.00235 0.00000 0.00803 0.00640 1.95619 A16 1.83499 0.00056 0.00000 0.00346 0.00343 1.83842 A17 1.93895 -0.00112 0.00000 -0.01348 -0.01285 1.92609 A18 1.89342 -0.00012 0.00000 0.01427 0.01416 1.90758 A19 1.89696 0.00184 0.00000 0.02564 0.02594 1.92291 A20 1.91917 0.00096 0.00000 -0.01237 -0.01305 1.90612 A21 1.95409 -0.00078 0.00000 -0.01937 -0.01981 1.93428 A22 1.84705 0.00010 0.00000 0.01555 0.01565 1.86270 A23 1.92161 -0.00101 0.00000 0.00876 0.00911 1.93073 A24 1.92179 -0.00102 0.00000 -0.01568 -0.01627 1.90552 A25 1.94069 -0.00086 0.00000 -0.00440 -0.00575 1.93494 A26 1.90455 0.00017 0.00000 -0.00233 -0.00210 1.90245 A27 1.92066 0.00004 0.00000 -0.00097 -0.00037 1.92029 A28 1.88877 0.00120 0.00000 0.01064 0.01121 1.89998 A29 1.92500 0.00043 0.00000 0.00848 0.00869 1.93369 A30 1.88286 -0.00096 0.00000 -0.01159 -0.01185 1.87101 D1 0.76228 -0.00011 0.00000 -0.01903 -0.01906 0.74322 D2 -2.43500 0.00056 0.00000 0.02828 0.02798 -2.40702 D3 -1.23974 0.00147 0.00000 -0.02620 -0.02623 -1.26597 D4 1.84617 0.00215 0.00000 0.02110 0.02081 1.86698 D5 2.93210 0.00011 0.00000 -0.03826 -0.03816 2.89394 D6 -0.26518 0.00079 0.00000 0.00904 0.00888 -0.25629 D7 2.83504 -0.00010 0.00000 0.07659 0.07642 2.91146 D8 -1.43376 0.00158 0.00000 0.10287 0.10264 -1.33113 D9 0.70851 0.00041 0.00000 0.06058 0.06027 0.76877 D10 -1.27486 -0.00119 0.00000 0.04917 0.04904 -1.22582 D11 0.73952 0.00049 0.00000 0.07544 0.07526 0.81478 D12 2.88179 -0.00067 0.00000 0.03315 0.03289 2.91468 D13 0.72012 0.00043 0.00000 0.07124 0.07138 0.79150 D14 2.73450 0.00211 0.00000 0.09751 0.09760 2.83210 D15 -1.40641 0.00095 0.00000 0.05522 0.05523 -1.35118 D16 -0.02092 0.00046 0.00000 -0.00370 -0.00358 -0.02449 D17 -3.10123 -0.00030 0.00000 -0.04745 -0.04753 3.13442 D18 -3.10560 -0.00019 0.00000 -0.05205 -0.05166 3.12593 D19 0.09727 -0.00096 0.00000 -0.09580 -0.09561 0.00167 D20 -2.55755 0.00139 0.00000 0.13562 0.13606 -2.42149 D21 1.71171 0.00169 0.00000 0.13687 0.13719 1.84890 D22 -0.37466 0.00054 0.00000 0.10603 0.10664 -0.26802 D23 0.64386 0.00068 0.00000 0.09303 0.09319 0.73705 D24 -1.37006 0.00098 0.00000 0.09428 0.09432 -1.27574 D25 2.82675 -0.00017 0.00000 0.06345 0.06378 2.89052 D26 0.80891 0.00104 0.00000 -0.02777 -0.02747 0.78143 D27 -1.27323 -0.00002 0.00000 -0.03673 -0.03645 -1.30968 D28 2.94713 0.00103 0.00000 -0.02066 -0.02061 2.92653 D29 2.99692 -0.00004 0.00000 -0.06279 -0.06265 2.93427 D30 0.91479 -0.00110 0.00000 -0.07175 -0.07163 0.84316 D31 -1.14803 -0.00005 0.00000 -0.05569 -0.05579 -1.20382 D32 -1.27753 -0.00004 0.00000 -0.05773 -0.05746 -1.33500 D33 2.92352 -0.00111 0.00000 -0.06669 -0.06644 2.85708 D34 0.86070 -0.00006 0.00000 -0.05062 -0.05060 0.81010 D35 -1.00154 -0.00022 0.00000 -0.04914 -0.04888 -1.05042 D36 1.08999 0.00024 0.00000 -0.04789 -0.04783 1.04216 D37 -3.13726 0.00003 0.00000 -0.05079 -0.05048 3.09544 D38 -3.11388 -0.00133 0.00000 -0.07477 -0.07469 3.09462 D39 -1.02234 -0.00088 0.00000 -0.07351 -0.07364 -1.09599 D40 1.03359 -0.00109 0.00000 -0.07641 -0.07629 0.95730 D41 1.13924 -0.00026 0.00000 -0.08962 -0.08941 1.04984 D42 -3.05241 0.00019 0.00000 -0.08837 -0.08836 -3.14077 D43 -0.99648 -0.00002 0.00000 -0.09126 -0.09101 -1.08748 Item Value Threshold Converged? Maximum Force 0.022284 0.000450 NO RMS Force 0.002650 0.000300 NO Maximum Displacement 0.177903 0.001800 NO RMS Displacement 0.051606 0.001200 NO Predicted change in Energy=-2.413016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.826713 1.154718 1.200805 2 6 0 -0.681514 1.484514 -0.403391 3 6 0 0.219715 0.636810 0.458545 4 1 0 -0.148549 2.389478 -0.727028 5 1 0 -1.528669 1.846585 0.201989 6 6 0 0.297720 -0.695308 0.360562 7 1 0 0.984208 -1.238872 1.009078 8 6 0 -0.503087 -1.510265 -0.623442 9 1 0 -0.875119 -2.426805 -0.145460 10 1 0 0.159335 -1.853161 -1.435590 11 6 0 -1.216459 0.701831 -1.631774 12 1 0 -2.039850 1.253984 -2.103260 13 1 0 -0.419105 0.619977 -2.383706 14 6 0 -1.672769 -0.706530 -1.225181 15 1 0 -2.470389 -0.618590 -0.474075 16 1 0 -2.093875 -1.242354 -2.084111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.226423 0.000000 3 C 1.089782 1.507895 0.000000 4 H 2.488435 1.098978 2.147800 0.000000 5 H 2.650310 1.102385 2.141547 1.750010 0.000000 6 C 2.099628 2.508813 1.337992 3.301198 3.134017 7 H 2.406416 3.490921 2.098981 4.178771 4.060294 8 C 3.492618 3.008149 2.510591 3.917196 3.605773 9 H 4.187597 3.924593 3.308960 4.905375 4.337016 10 H 4.055035 3.593402 3.129113 4.312405 4.383965 11 C 3.521812 1.551671 2.536978 2.192522 2.184176 12 H 4.375372 2.188099 3.471222 2.600073 2.434472 13 H 3.832327 2.176678 2.913205 2.439040 3.069449 14 C 3.949311 2.541377 2.867227 3.486641 2.928476 15 H 4.101309 2.761905 3.111667 3.808333 2.724149 16 H 5.006642 3.500770 3.917787 4.337761 3.884232 6 7 8 9 10 6 C 0.000000 7 H 1.089633 0.000000 8 C 1.507883 2.225044 0.000000 9 H 2.151672 2.490228 1.098599 0.000000 10 H 2.141481 2.652201 1.102708 1.750314 0.000000 11 C 2.866032 3.947577 2.533575 3.480518 2.908484 12 H 3.915915 5.004588 3.491787 4.328716 3.864783 13 H 3.126470 4.115287 2.764690 3.807961 2.711075 14 C 2.529334 3.512097 1.541505 2.182061 2.171553 15 H 2.892219 3.810346 2.165104 2.433622 3.060086 16 H 3.463439 4.363762 2.176221 2.578111 2.422936 11 12 13 14 15 11 C 0.000000 12 H 1.097791 0.000000 13 H 1.099033 1.762791 0.000000 14 C 1.535258 2.179308 2.161822 0.000000 15 H 2.157805 2.519155 3.064067 1.099132 0.000000 16 H 2.180441 2.496996 2.522476 1.096449 1.767218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.269944 -2.220550 -0.099062 2 6 0 -1.502709 -0.006355 -0.109974 3 6 0 -0.709367 -1.287283 -0.050155 4 1 0 -2.400546 -0.091413 0.518043 5 1 0 -1.878148 0.141500 -1.135858 6 6 0 0.624397 -1.327146 0.048374 7 1 0 1.127034 -2.292471 0.101339 8 6 0 1.495711 -0.098218 0.113625 9 1 0 2.395558 -0.236054 -0.501352 10 1 0 1.864300 0.031728 1.144752 11 6 0 -0.656849 1.222446 0.316935 12 1 0 -1.173871 2.151445 0.043450 13 1 0 -0.553885 1.228122 1.411120 14 6 0 0.738829 1.172495 -0.320720 15 1 0 0.629828 1.167874 -1.414424 16 1 0 1.319597 2.064182 -0.056517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6917520 4.5208840 2.5329345 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8396326791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992869 -0.000954 -0.004330 0.119124 Ang= -13.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648128511 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000197768 0.000051688 0.000032171 2 6 -0.003318381 -0.002495983 -0.004727181 3 6 -0.000331449 -0.001769353 0.000436996 4 1 -0.000008654 -0.000524774 -0.000721312 5 1 0.000179639 0.000091785 -0.000226293 6 6 0.001458868 0.001074502 0.000201607 7 1 0.000014570 -0.000084038 0.000081943 8 6 -0.001463358 0.001039604 -0.003006809 9 1 -0.000265299 0.000363214 0.000513704 10 1 0.000180607 -0.000416034 0.000632190 11 6 0.001905982 0.003102338 0.004147475 12 1 0.000540669 -0.000008349 0.000530748 13 1 0.000120946 0.000146171 0.000325522 14 6 0.002112490 -0.000183510 0.002356999 15 1 -0.000388690 -0.000493406 -0.000551293 16 1 -0.000540173 0.000106143 -0.000026468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727181 RMS 0.001463804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006655982 RMS 0.000800480 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00900 0.00724 0.00961 0.01355 0.02020 Eigenvalues --- 0.03064 0.03194 0.04146 0.04484 0.04850 Eigenvalues --- 0.05175 0.05865 0.05984 0.07271 0.07824 Eigenvalues --- 0.08440 0.09098 0.09634 0.09795 0.11378 Eigenvalues --- 0.12086 0.15991 0.16016 0.18507 0.19062 Eigenvalues --- 0.20333 0.22044 0.23376 0.25869 0.36012 Eigenvalues --- 0.36015 0.36161 0.36199 0.36255 0.36262 Eigenvalues --- 0.37229 0.37236 0.37270 0.37301 0.39098 Eigenvalues --- 0.42517 0.477571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D11 D13 D10 D8 1 0.24739 0.24483 0.23706 0.23450 0.21765 D30 D33 D27 D7 D15 1 -0.21542 -0.21047 -0.20974 0.20732 0.19846 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00621 -0.00045 0.00086 -0.00900 2 R2 0.03413 0.00508 -0.00028 0.00724 3 R3 -0.00763 -0.00341 0.00084 0.00961 4 R4 -0.00808 -0.00004 -0.00041 0.01355 5 R5 -0.10292 -0.11754 0.00023 0.02020 6 R6 -0.00654 -0.00133 -0.00002 0.03064 7 R7 -0.00618 0.00018 0.00019 0.03194 8 R8 0.03965 0.00432 -0.00044 0.04146 9 R9 -0.00738 0.00192 -0.00023 0.04484 10 R10 -0.00832 -0.00102 -0.00084 0.04850 11 R11 -0.10285 0.08724 -0.00054 0.05175 12 R12 -0.00520 -0.00379 -0.00033 0.05865 13 R13 -0.00543 -0.00187 -0.00047 0.05984 14 R14 -0.00555 0.00130 -0.00015 0.07271 15 R15 -0.00545 -0.00067 -0.00061 0.07824 16 R16 -0.00494 0.00403 -0.00031 0.08440 17 A1 -0.02102 0.02794 0.00020 0.09098 18 A2 -0.02343 -0.00973 0.00030 0.09634 19 A3 -0.00942 -0.01005 0.00079 0.09795 20 A4 -0.01548 0.01072 -0.00054 0.11378 21 A5 0.06616 -0.00241 -0.00010 0.12086 22 A6 0.00208 -0.01549 0.00027 0.15991 23 A7 0.01343 0.00426 -0.00011 0.16016 24 A8 0.01363 -0.00236 -0.00145 0.18507 25 A9 -0.02719 -0.00246 0.00052 0.19062 26 A10 0.00785 0.00504 -0.00431 0.20333 27 A11 -0.01566 0.00063 -0.00128 0.22044 28 A12 0.00797 -0.00413 0.00025 0.23376 29 A13 -0.02467 -0.01355 -0.00508 0.25869 30 A14 -0.01825 0.00027 0.00011 0.36012 31 A15 -0.00925 0.00330 0.00003 0.36015 32 A16 -0.01619 -0.00073 -0.00038 0.36161 33 A17 0.02380 0.01298 -0.00026 0.36199 34 A18 0.04455 -0.00257 -0.00039 0.36255 35 A19 0.05591 0.00049 0.00017 0.36262 36 A20 0.01739 -0.02623 -0.00068 0.37229 37 A21 -0.01858 -0.00716 -0.00030 0.37236 38 A22 -0.02654 0.02104 0.00032 0.37270 39 A23 -0.01172 0.03401 -0.00018 0.37301 40 A24 -0.01686 -0.02222 0.00028 0.39098 41 A25 -0.00753 0.00449 -0.00051 0.42517 42 A26 0.18314 0.00799 -0.00147 0.47757 43 A27 -0.12388 -0.00656 0.000001000.00000 44 A28 0.16902 0.03805 0.000001000.00000 45 A29 0.08941 -0.01889 0.000001000.00000 46 A30 -0.31386 -0.02506 0.000001000.00000 47 D1 -0.16813 -0.08666 0.000001000.00000 48 D2 -0.18577 -0.16399 0.000001000.00000 49 D3 -0.12462 -0.10957 0.000001000.00000 50 D4 -0.14225 -0.18691 0.000001000.00000 51 D5 -0.10484 -0.07663 0.000001000.00000 52 D6 -0.12247 -0.15396 0.000001000.00000 53 D7 0.11359 0.20732 0.000001000.00000 54 D8 0.12395 0.21765 0.000001000.00000 55 D9 0.10262 0.16872 0.000001000.00000 56 D10 0.12772 0.23450 0.000001000.00000 57 D11 0.13808 0.24483 0.000001000.00000 58 D12 0.11675 0.19590 0.000001000.00000 59 D13 0.14811 0.23706 0.000001000.00000 60 D14 0.15847 0.24739 0.000001000.00000 61 D15 0.13714 0.19846 0.000001000.00000 62 D16 0.09244 0.01394 0.000001000.00000 63 D17 0.08154 -0.09557 0.000001000.00000 64 D18 0.11047 0.09294 0.000001000.00000 65 D19 0.09957 -0.01657 0.000001000.00000 66 D20 -0.07157 0.16049 0.000001000.00000 67 D21 -0.02774 0.16882 0.000001000.00000 68 D22 -0.06539 0.16972 0.000001000.00000 69 D23 -0.08224 0.05329 0.000001000.00000 70 D24 -0.03840 0.06163 0.000001000.00000 71 D25 -0.07606 0.06253 0.000001000.00000 72 D26 0.05102 -0.15491 0.000001000.00000 73 D27 -0.26957 -0.20974 0.000001000.00000 74 D28 0.07384 -0.18034 0.000001000.00000 75 D29 0.02992 -0.16060 0.000001000.00000 76 D30 -0.29067 -0.21542 0.000001000.00000 77 D31 0.05275 -0.18602 0.000001000.00000 78 D32 0.04951 -0.15565 0.000001000.00000 79 D33 -0.27108 -0.21047 0.000001000.00000 80 D34 0.07234 -0.18107 0.000001000.00000 81 D35 -0.09159 -0.01833 0.000001000.00000 82 D36 0.23718 0.01849 0.000001000.00000 83 D37 0.00956 0.00002 0.000001000.00000 84 D38 -0.14183 -0.03751 0.000001000.00000 85 D39 0.18694 -0.00070 0.000001000.00000 86 D40 -0.04069 -0.01916 0.000001000.00000 87 D41 -0.09252 -0.06963 0.000001000.00000 88 D42 0.23624 -0.03282 0.000001000.00000 89 D43 0.00862 -0.05128 0.000001000.00000 RFO step: Lambda0=8.173137241D-05 Lambda=-3.63960403D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01464540 RMS(Int)= 0.00015141 Iteration 2 RMS(Cart)= 0.00017634 RMS(Int)= 0.00003164 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00006 0.00000 -0.00021 -0.00021 2.05918 R2 2.84951 0.00078 0.00000 0.00241 0.00240 2.85191 R3 2.07677 -0.00022 0.00000 0.00015 0.00015 2.07692 R4 2.08321 -0.00023 0.00000 -0.00049 -0.00049 2.08272 R5 2.93223 -0.00666 0.00000 -0.02017 -0.02017 2.91206 R6 2.52844 -0.00127 0.00000 -0.00189 -0.00191 2.52653 R7 2.05911 0.00010 0.00000 0.00027 0.00027 2.05937 R8 2.84949 0.00023 0.00000 0.00144 0.00144 2.85093 R9 2.07605 0.00001 0.00000 -0.00005 -0.00005 2.07600 R10 2.08382 -0.00023 0.00000 -0.00057 -0.00057 2.08324 R11 2.91302 -0.00174 0.00000 -0.01507 -0.01506 2.89796 R12 2.07452 -0.00064 0.00000 -0.00144 -0.00144 2.07309 R13 2.07687 -0.00014 0.00000 0.00013 0.00013 2.07700 R14 2.90122 -0.00012 0.00000 -0.00143 -0.00142 2.89980 R15 2.07706 -0.00014 0.00000 0.00012 0.00012 2.07718 R16 2.07199 0.00018 0.00000 0.00052 0.00052 2.07250 A1 1.91922 0.00010 0.00000 -0.00763 -0.00762 1.91160 A2 1.90714 -0.00008 0.00000 0.00516 0.00513 1.91227 A3 1.95519 0.00054 0.00000 0.00142 0.00130 1.95649 A4 1.83790 0.00025 0.00000 0.00015 0.00017 1.83807 A5 1.92775 -0.00073 0.00000 -0.00722 -0.00721 1.92054 A6 1.91291 -0.00010 0.00000 0.00826 0.00825 1.92116 A7 2.04324 -0.00014 0.00000 -0.00182 -0.00182 2.04142 A8 2.08353 0.00007 0.00000 0.00061 0.00062 2.08414 A9 2.15639 0.00008 0.00000 0.00135 0.00119 2.15758 A10 2.08266 0.00058 0.00000 0.00191 0.00194 2.08460 A11 2.15906 -0.00108 0.00000 -0.00464 -0.00474 2.15432 A12 2.04134 0.00049 0.00000 0.00289 0.00292 2.04425 A13 1.92498 -0.00003 0.00000 -0.00579 -0.00582 1.91916 A14 1.90673 -0.00030 0.00000 0.00312 0.00314 1.90987 A15 1.95619 -0.00014 0.00000 -0.00503 -0.00512 1.95107 A16 1.83842 -0.00001 0.00000 0.00158 0.00159 1.84002 A17 1.92609 -0.00023 0.00000 -0.00468 -0.00470 1.92139 A18 1.90758 0.00072 0.00000 0.01152 0.01152 1.91911 A19 1.92291 -0.00059 0.00000 0.00031 0.00033 1.92323 A20 1.90612 -0.00002 0.00000 0.00121 0.00123 1.90735 A21 1.93428 0.00030 0.00000 0.00000 -0.00006 1.93421 A22 1.86270 0.00015 0.00000 -0.00095 -0.00096 1.86174 A23 1.93073 0.00021 0.00000 -0.00157 -0.00154 1.92918 A24 1.90552 -0.00004 0.00000 0.00102 0.00103 1.90655 A25 1.93494 0.00014 0.00000 -0.00151 -0.00157 1.93337 A26 1.90245 0.00028 0.00000 0.00374 0.00376 1.90620 A27 1.92029 -0.00009 0.00000 0.00428 0.00430 1.92459 A28 1.89998 0.00002 0.00000 -0.00057 -0.00056 1.89942 A29 1.93369 -0.00003 0.00000 0.00019 0.00021 1.93391 A30 1.87101 -0.00032 0.00000 -0.00626 -0.00628 1.86473 D1 0.74322 0.00037 0.00000 0.02860 0.02861 0.77182 D2 -2.40702 0.00049 0.00000 0.04749 0.04747 -2.35955 D3 -1.26597 0.00005 0.00000 0.02975 0.02977 -1.23621 D4 1.86698 0.00018 0.00000 0.04864 0.04863 1.91561 D5 2.89394 -0.00012 0.00000 0.01480 0.01483 2.90877 D6 -0.25629 0.00000 0.00000 0.03369 0.03370 -0.22260 D7 2.91146 0.00010 0.00000 -0.01714 -0.01716 2.89430 D8 -1.33113 -0.00008 0.00000 -0.01740 -0.01741 -1.34854 D9 0.76877 0.00004 0.00000 -0.01536 -0.01538 0.75339 D10 -1.22582 0.00009 0.00000 -0.03121 -0.03121 -1.25703 D11 0.81478 -0.00009 0.00000 -0.03147 -0.03146 0.78332 D12 2.91468 0.00003 0.00000 -0.02942 -0.02943 2.88525 D13 0.79150 -0.00009 0.00000 -0.03035 -0.03036 0.76114 D14 2.83210 -0.00027 0.00000 -0.03061 -0.03061 2.80149 D15 -1.35118 -0.00015 0.00000 -0.02856 -0.02858 -1.37976 D16 -0.02449 0.00008 0.00000 0.00379 0.00381 -0.02068 D17 3.13442 -0.00010 0.00000 -0.00782 -0.00779 3.12664 D18 3.12593 -0.00005 0.00000 -0.01550 -0.01548 3.11045 D19 0.00167 -0.00022 0.00000 -0.02711 -0.02708 -0.02542 D20 -2.42149 0.00022 0.00000 0.01155 0.01155 -2.40994 D21 1.84890 0.00042 0.00000 0.01110 0.01111 1.86001 D22 -0.26802 -0.00020 0.00000 -0.00229 -0.00225 -0.27026 D23 0.73705 0.00005 0.00000 0.00021 0.00020 0.73725 D24 -1.27574 0.00025 0.00000 -0.00025 -0.00024 -1.27599 D25 2.89052 -0.00037 0.00000 -0.01364 -0.01359 2.87693 D26 0.78143 0.00003 0.00000 0.01974 0.01971 0.80114 D27 -1.30968 -0.00025 0.00000 0.01899 0.01898 -1.29070 D28 2.92653 0.00003 0.00000 0.02191 0.02188 2.94841 D29 2.93427 -0.00027 0.00000 0.00526 0.00527 2.93954 D30 0.84316 -0.00055 0.00000 0.00452 0.00454 0.84770 D31 -1.20382 -0.00027 0.00000 0.00744 0.00744 -1.19638 D32 -1.33500 0.00001 0.00000 0.01118 0.01118 -1.32382 D33 2.85708 -0.00028 0.00000 0.01044 0.01045 2.86753 D34 0.81010 0.00000 0.00000 0.01335 0.01335 0.82345 D35 -1.05042 -0.00053 0.00000 -0.01391 -0.01391 -1.06433 D36 1.04216 -0.00009 0.00000 -0.01059 -0.01060 1.03156 D37 3.09544 -0.00049 0.00000 -0.01846 -0.01845 3.07699 D38 3.09462 -0.00013 0.00000 -0.01322 -0.01322 3.08140 D39 -1.09599 0.00031 0.00000 -0.00990 -0.00990 -1.10589 D40 0.95730 -0.00009 0.00000 -0.01777 -0.01776 0.93954 D41 1.04984 -0.00040 0.00000 -0.01176 -0.01177 1.03807 D42 -3.14077 0.00004 0.00000 -0.00844 -0.00845 3.13396 D43 -1.08748 -0.00036 0.00000 -0.01631 -0.01631 -1.10379 Item Value Threshold Converged? Maximum Force 0.006656 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.052924 0.001800 NO RMS Displacement 0.014653 0.001200 NO Predicted change in Energy=-1.424714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.798707 1.151130 1.218115 2 6 0 -0.684375 1.481837 -0.408975 3 6 0 0.203409 0.632314 0.467225 4 1 0 -0.129151 2.369245 -0.743878 5 1 0 -1.525644 1.872370 0.186367 6 6 0 0.298163 -0.696794 0.357611 7 1 0 0.983661 -1.240307 1.007452 8 6 0 -0.496681 -1.507676 -0.635721 9 1 0 -0.866421 -2.426116 -0.159669 10 1 0 0.167390 -1.845447 -1.448259 11 6 0 -1.215636 0.700767 -1.626498 12 1 0 -2.041280 1.248790 -2.097089 13 1 0 -0.420458 0.619804 -2.380923 14 6 0 -1.668567 -0.706810 -1.216262 15 1 0 -2.457845 -0.618120 -0.456391 16 1 0 -2.106965 -1.238976 -2.069143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.226279 0.000000 3 C 1.089672 1.509164 0.000000 4 H 2.488803 1.099057 2.143431 0.000000 5 H 2.643350 1.102126 2.146217 1.749981 0.000000 6 C 2.099008 2.509874 1.336982 3.285798 3.155345 7 H 2.407812 3.492661 2.099368 4.163457 4.081611 8 C 3.490557 3.003969 2.507224 3.895804 3.627576 9 H 4.179429 3.920126 3.300231 4.886752 4.362487 10 H 4.060491 3.588375 3.132040 4.283423 4.400060 11 C 3.514574 1.540997 2.530228 2.177908 2.180652 12 H 4.366422 2.178356 3.463291 2.596697 2.422583 13 H 3.836893 2.168256 2.915702 2.413569 3.062897 14 C 3.932629 2.531900 2.851609 3.472039 2.939381 15 H 4.066859 2.749048 3.082033 3.798659 2.735813 16 H 4.996158 3.490379 3.908032 4.322884 3.886609 6 7 8 9 10 6 C 0.000000 7 H 1.089774 0.000000 8 C 1.508647 2.227761 0.000000 9 H 2.148113 2.488195 1.098574 0.000000 10 H 2.144218 2.657633 1.102405 1.751115 0.000000 11 C 2.860324 3.942381 2.525025 3.471445 2.903056 12 H 3.909456 4.998405 3.481306 4.317271 3.856619 13 H 3.122406 4.112500 2.752765 3.796114 2.700535 14 C 2.518969 3.501976 1.533536 2.171599 2.172799 15 H 2.874782 3.791295 2.160934 2.426835 3.063004 16 H 3.459441 4.360895 2.172536 2.567945 2.434336 11 12 13 14 15 11 C 0.000000 12 H 1.097030 0.000000 13 H 1.099100 1.761605 0.000000 14 C 1.534507 2.176957 2.161971 0.000000 15 H 2.156779 2.520073 3.063859 1.099195 0.000000 16 H 2.180138 2.488790 2.529146 1.096722 1.763391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.199491 -2.252803 -0.121072 2 6 0 -1.500228 -0.047016 -0.101564 3 6 0 -0.666393 -1.304284 -0.061895 4 1 0 -2.374542 -0.165239 0.553818 5 1 0 -1.912221 0.090806 -1.114455 6 6 0 0.665760 -1.305783 0.051630 7 1 0 1.197878 -2.255429 0.102928 8 6 0 1.495435 -0.047710 0.121668 9 1 0 2.398619 -0.159386 -0.493680 10 1 0 1.858830 0.094948 1.152633 11 6 0 -0.692632 1.197605 0.314824 12 1 0 -1.234888 2.110535 0.039157 13 1 0 -0.586419 1.212126 1.408684 14 6 0 0.700545 1.184128 -0.328284 15 1 0 0.586515 1.161708 -1.421319 16 1 0 1.250787 2.101095 -0.084966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7192503 4.5298253 2.5459666 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2599589383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.000661 -0.000901 -0.015312 Ang= 1.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648244695 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000191035 0.000099702 0.000147946 2 6 -0.000407762 -0.000205284 -0.001394748 3 6 0.000281605 -0.000155467 0.000047616 4 1 -0.000138029 0.000100814 -0.000071101 5 1 0.000088713 -0.000278962 -0.000038719 6 6 0.000966380 0.000112011 0.000143126 7 1 -0.000167377 -0.000037464 0.000039847 8 6 0.000355211 -0.001015403 0.000232953 9 1 0.000157152 -0.000169009 0.000358822 10 1 -0.000164246 -0.000141673 0.000172311 11 6 -0.000189937 0.001148484 0.000958343 12 1 0.000206897 0.000304614 0.000066460 13 1 0.000040271 -0.000173871 0.000268104 14 6 -0.000659319 0.000839365 -0.000579816 15 1 -0.000081321 -0.000473051 -0.000135826 16 1 -0.000097202 0.000045194 -0.000215318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394748 RMS 0.000438197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523480 RMS 0.000274571 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00553 0.00579 0.00945 0.01371 0.02023 Eigenvalues --- 0.03068 0.03197 0.04190 0.04495 0.04866 Eigenvalues --- 0.05179 0.05841 0.05996 0.07261 0.07873 Eigenvalues --- 0.08450 0.09094 0.09668 0.09739 0.11333 Eigenvalues --- 0.12103 0.15991 0.16018 0.18475 0.19086 Eigenvalues --- 0.20281 0.22038 0.23356 0.25932 0.36013 Eigenvalues --- 0.36015 0.36161 0.36199 0.36254 0.36266 Eigenvalues --- 0.37229 0.37236 0.37270 0.37301 0.39085 Eigenvalues --- 0.42521 0.477401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D21 D20 D14 D8 D11 1 0.23537 0.23215 0.23048 0.22961 0.22137 D13 D7 D30 D22 D10 1 0.21446 0.21359 -0.21237 0.21031 0.20535 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00610 -0.00085 0.00067 -0.00553 2 R2 0.03397 0.00351 0.00038 0.00579 3 R3 -0.00749 -0.00289 0.00026 0.00945 4 R4 -0.00786 0.00024 -0.00038 0.01371 5 R5 -0.10192 -0.10448 -0.00003 0.02023 6 R6 -0.00675 -0.00200 -0.00016 0.03068 7 R7 -0.00612 0.00079 0.00000 0.03197 8 R8 0.03943 0.00243 0.00027 0.04190 9 R9 -0.00722 0.00117 -0.00014 0.04495 10 R10 -0.00809 -0.00016 -0.00001 0.04866 11 R11 -0.10267 0.06208 0.00011 0.05179 12 R12 -0.00488 -0.00426 0.00006 0.05841 13 R13 -0.00526 -0.00072 0.00021 0.05996 14 R14 -0.00570 -0.00550 0.00002 0.07261 15 R15 -0.00527 0.00073 0.00032 0.07873 16 R16 -0.00483 0.00289 0.00024 0.08450 17 A1 -0.02052 0.01135 0.00000 0.09094 18 A2 -0.02411 0.01030 0.00036 0.09668 19 A3 -0.00891 -0.02163 0.00031 0.09739 20 A4 -0.01627 0.01230 -0.00008 0.11333 21 A5 0.06763 -0.01116 0.00028 0.12103 22 A6 0.00145 0.00115 0.00023 0.15991 23 A7 0.01315 0.00608 0.00001 0.16018 24 A8 0.01310 -0.00394 -0.00056 0.18475 25 A9 -0.02609 -0.00195 -0.00003 0.19086 26 A10 0.00761 0.00191 -0.00185 0.20281 27 A11 -0.01538 0.00370 0.00037 0.22038 28 A12 0.00782 -0.00500 0.00033 0.23356 29 A13 -0.02391 -0.02508 0.00043 0.25932 30 A14 -0.01950 0.01316 -0.00008 0.36013 31 A15 -0.00848 -0.00411 0.00000 0.36015 32 A16 -0.01702 0.00283 0.00001 0.36161 33 A17 0.02386 -0.00101 -0.00012 0.36199 34 A18 0.04456 0.01475 -0.00009 0.36254 35 A19 0.05643 0.01229 0.00034 0.36266 36 A20 0.01774 -0.02979 -0.00001 0.37229 37 A21 -0.01862 -0.01789 -0.00011 0.37236 38 A22 -0.02709 0.02183 0.00025 0.37270 39 A23 -0.01167 0.03184 0.00006 0.37301 40 A24 -0.01722 -0.01785 0.00055 0.39085 41 A25 -0.00740 -0.00071 0.00069 0.42521 42 A26 0.18169 0.00869 0.00020 0.47740 43 A27 -0.12217 0.00118 0.000001000.00000 44 A28 0.16593 0.03056 0.000001000.00000 45 A29 0.08830 -0.01314 0.000001000.00000 46 A30 -0.30954 -0.02664 0.000001000.00000 47 D1 -0.17286 -0.06138 0.000001000.00000 48 D2 -0.19226 -0.08317 0.000001000.00000 49 D3 -0.12846 -0.08820 0.000001000.00000 50 D4 -0.14786 -0.10999 0.000001000.00000 51 D5 -0.10719 -0.08226 0.000001000.00000 52 D6 -0.12660 -0.10405 0.000001000.00000 53 D7 0.11621 0.21359 0.000001000.00000 54 D8 0.12649 0.22961 0.000001000.00000 55 D9 0.10488 0.17694 0.000001000.00000 56 D10 0.13179 0.20535 0.000001000.00000 57 D11 0.14207 0.22137 0.000001000.00000 58 D12 0.12046 0.16870 0.000001000.00000 59 D13 0.15215 0.21446 0.000001000.00000 60 D14 0.16244 0.23048 0.000001000.00000 61 D15 0.14082 0.17781 0.000001000.00000 62 D16 0.09055 0.01450 0.000001000.00000 63 D17 0.08099 -0.11762 0.000001000.00000 64 D18 0.11040 0.03685 0.000001000.00000 65 D19 0.10084 -0.09527 0.000001000.00000 66 D20 -0.07028 0.23215 0.000001000.00000 67 D21 -0.02526 0.23537 0.000001000.00000 68 D22 -0.06253 0.21031 0.000001000.00000 69 D23 -0.07964 0.10285 0.000001000.00000 70 D24 -0.03462 0.10607 0.000001000.00000 71 D25 -0.07189 0.08101 0.000001000.00000 72 D26 0.04783 -0.13388 0.000001000.00000 73 D27 -0.26850 -0.17676 0.000001000.00000 74 D28 0.07039 -0.15026 0.000001000.00000 75 D29 0.02830 -0.16949 0.000001000.00000 76 D30 -0.28803 -0.21237 0.000001000.00000 77 D31 0.05086 -0.18587 0.000001000.00000 78 D32 0.04738 -0.15808 0.000001000.00000 79 D33 -0.26896 -0.20096 0.000001000.00000 80 D34 0.06993 -0.17446 0.000001000.00000 81 D35 -0.09109 -0.06635 0.000001000.00000 82 D36 0.23395 -0.03663 0.000001000.00000 83 D37 0.00854 -0.05823 0.000001000.00000 84 D38 -0.14200 -0.09165 0.000001000.00000 85 D39 0.18304 -0.06193 0.000001000.00000 86 D40 -0.04237 -0.08353 0.000001000.00000 87 D41 -0.09191 -0.12610 0.000001000.00000 88 D42 0.23313 -0.09638 0.000001000.00000 89 D43 0.00772 -0.11798 0.000001000.00000 RFO step: Lambda0=7.985304062D-05 Lambda=-7.54466721D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01672174 RMS(Int)= 0.00013675 Iteration 2 RMS(Cart)= 0.00017263 RMS(Int)= 0.00003676 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00004 0.00000 0.00030 0.00030 2.05948 R2 2.85191 0.00056 0.00000 0.00053 0.00051 2.85242 R3 2.07692 0.00003 0.00000 0.00047 0.00047 2.07739 R4 2.08272 -0.00019 0.00000 -0.00049 -0.00049 2.08223 R5 2.91206 -0.00135 0.00000 0.00316 0.00313 2.91520 R6 2.52653 0.00028 0.00000 0.00079 0.00081 2.52734 R7 2.05937 -0.00006 0.00000 -0.00040 -0.00040 2.05898 R8 2.85093 0.00053 0.00000 0.00107 0.00110 2.85203 R9 2.07600 0.00024 0.00000 0.00029 0.00029 2.07630 R10 2.08324 -0.00018 0.00000 -0.00054 -0.00054 2.08271 R11 2.89796 0.00152 0.00000 0.00392 0.00393 2.90189 R12 2.07309 -0.00003 0.00000 0.00024 0.00024 2.07332 R13 2.07700 -0.00014 0.00000 -0.00039 -0.00039 2.07661 R14 2.89980 0.00046 0.00000 0.00271 0.00269 2.90249 R15 2.07718 -0.00007 0.00000 -0.00029 -0.00029 2.07689 R16 2.07250 0.00018 0.00000 0.00019 0.00019 2.07269 A1 1.91160 -0.00002 0.00000 -0.00063 -0.00058 1.91102 A2 1.91227 -0.00012 0.00000 -0.00365 -0.00360 1.90867 A3 1.95649 0.00031 0.00000 0.00560 0.00544 1.96193 A4 1.83807 0.00008 0.00000 -0.00088 -0.00091 1.83717 A5 1.92054 -0.00008 0.00000 -0.00065 -0.00061 1.91994 A6 1.92116 -0.00019 0.00000 -0.00024 -0.00020 1.92096 A7 2.04142 -0.00022 0.00000 -0.00316 -0.00311 2.03830 A8 2.08414 0.00002 0.00000 0.00073 0.00078 2.08492 A9 2.15758 0.00020 0.00000 0.00249 0.00237 2.15995 A10 2.08460 0.00019 0.00000 0.00015 0.00017 2.08477 A11 2.15432 -0.00025 0.00000 -0.00081 -0.00088 2.15344 A12 2.04425 0.00006 0.00000 0.00069 0.00072 2.04497 A13 1.91916 0.00000 0.00000 0.00058 0.00061 1.91977 A14 1.90987 -0.00003 0.00000 0.00039 0.00040 1.91026 A15 1.95107 -0.00025 0.00000 -0.00049 -0.00055 1.95052 A16 1.84002 -0.00010 0.00000 -0.00020 -0.00021 1.83981 A17 1.92139 0.00028 0.00000 0.00261 0.00263 1.92402 A18 1.91911 0.00011 0.00000 -0.00289 -0.00288 1.91623 A19 1.92323 -0.00020 0.00000 -0.00298 -0.00292 1.92031 A20 1.90735 -0.00009 0.00000 -0.00075 -0.00072 1.90663 A21 1.93421 0.00013 0.00000 0.00733 0.00718 1.94139 A22 1.86174 0.00008 0.00000 -0.00125 -0.00128 1.86046 A23 1.92918 0.00020 0.00000 -0.00018 -0.00013 1.92906 A24 1.90655 -0.00012 0.00000 -0.00254 -0.00251 1.90404 A25 1.93337 0.00009 0.00000 0.00189 0.00181 1.93518 A26 1.90620 -0.00022 0.00000 -0.00398 -0.00397 1.90224 A27 1.92459 0.00010 0.00000 -0.00021 -0.00017 1.92442 A28 1.89942 0.00011 0.00000 0.00222 0.00224 1.90166 A29 1.93391 -0.00002 0.00000 -0.00053 -0.00050 1.93341 A30 1.86473 -0.00008 0.00000 0.00050 0.00049 1.86522 D1 0.77182 0.00006 0.00000 0.02963 0.02964 0.80146 D2 -2.35955 -0.00002 0.00000 0.02307 0.02309 -2.33646 D3 -1.23621 0.00004 0.00000 0.03307 0.03305 -1.20316 D4 1.91561 -0.00004 0.00000 0.02651 0.02650 1.94210 D5 2.90877 0.00015 0.00000 0.03215 0.03216 2.94093 D6 -0.22260 0.00007 0.00000 0.02559 0.02561 -0.19699 D7 2.89430 0.00011 0.00000 -0.02977 -0.02979 2.86450 D8 -1.34854 0.00003 0.00000 -0.03345 -0.03345 -1.38199 D9 0.75339 -0.00009 0.00000 -0.03249 -0.03250 0.72088 D10 -1.25703 0.00024 0.00000 -0.02720 -0.02722 -1.28425 D11 0.78332 0.00016 0.00000 -0.03088 -0.03088 0.75244 D12 2.88525 0.00003 0.00000 -0.02991 -0.02993 2.85532 D13 0.76114 0.00018 0.00000 -0.02879 -0.02878 0.73236 D14 2.80149 0.00010 0.00000 -0.03247 -0.03244 2.76905 D15 -1.37976 -0.00003 0.00000 -0.03150 -0.03150 -1.41126 D16 -0.02068 -0.00003 0.00000 -0.00040 -0.00040 -0.02108 D17 3.12664 -0.00013 0.00000 -0.00594 -0.00593 3.12070 D18 3.11045 0.00006 0.00000 0.00629 0.00630 3.11675 D19 -0.02542 -0.00005 0.00000 0.00075 0.00076 -0.02465 D20 -2.40994 -0.00009 0.00000 -0.02141 -0.02141 -2.43135 D21 1.86001 0.00005 0.00000 -0.02172 -0.02173 1.83828 D22 -0.27026 0.00010 0.00000 -0.01800 -0.01800 -0.28827 D23 0.73725 -0.00019 0.00000 -0.02684 -0.02683 0.71042 D24 -1.27599 -0.00006 0.00000 -0.02714 -0.02715 -1.30313 D25 2.87693 0.00000 0.00000 -0.02342 -0.02342 2.85351 D26 0.80114 -0.00026 0.00000 0.00786 0.00784 0.80898 D27 -1.29070 -0.00032 0.00000 0.00648 0.00648 -1.28422 D28 2.94841 -0.00015 0.00000 0.00835 0.00833 2.95674 D29 2.93954 -0.00024 0.00000 0.01012 0.01010 2.94964 D30 0.84770 -0.00029 0.00000 0.00874 0.00874 0.85644 D31 -1.19638 -0.00013 0.00000 0.01060 0.01060 -1.18578 D32 -1.32382 -0.00013 0.00000 0.00971 0.00969 -1.31412 D33 2.86753 -0.00018 0.00000 0.00832 0.00834 2.87587 D34 0.82345 -0.00002 0.00000 0.01019 0.01019 0.83364 D35 -1.06433 0.00017 0.00000 0.01772 0.01776 -1.04657 D36 1.03156 0.00003 0.00000 0.01539 0.01540 1.04697 D37 3.07699 -0.00001 0.00000 0.01704 0.01706 3.09405 D38 3.08140 0.00020 0.00000 0.01660 0.01663 3.09803 D39 -1.10589 0.00006 0.00000 0.01427 0.01427 -1.09162 D40 0.93954 0.00002 0.00000 0.01592 0.01593 0.95547 D41 1.03807 0.00006 0.00000 0.01975 0.01975 1.05782 D42 3.13396 -0.00008 0.00000 0.01742 0.01740 -3.13182 D43 -1.10379 -0.00012 0.00000 0.01907 0.01906 -1.08474 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.051383 0.001800 NO RMS Displacement 0.016716 0.001200 NO Predicted change in Energy= 2.451071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.782632 1.149923 1.233009 2 6 0 -0.672926 1.484533 -0.415695 3 6 0 0.200721 0.631195 0.471409 4 1 0 -0.101961 2.357651 -0.762301 5 1 0 -1.503336 1.898339 0.178695 6 6 0 0.293754 -0.698723 0.364978 7 1 0 0.965062 -1.243524 1.028068 8 6 0 -0.490473 -1.508372 -0.638632 9 1 0 -0.851124 -2.436087 -0.173356 10 1 0 0.178230 -1.830091 -1.453495 11 6 0 -1.226003 0.701884 -1.624559 12 1 0 -2.060942 1.250954 -2.077493 13 1 0 -0.445707 0.626031 -2.394590 14 6 0 -1.668710 -0.711257 -1.216971 15 1 0 -2.456048 -0.632659 -0.454206 16 1 0 -2.104863 -1.243786 -2.070901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.224599 0.000000 3 C 1.089832 1.509436 0.000000 4 H 2.494468 1.099305 2.143433 0.000000 5 H 2.626281 1.101869 2.143629 1.749369 0.000000 6 C 2.099993 2.512077 1.337410 3.281580 3.163695 7 H 2.409122 3.494246 2.099681 4.160820 4.084816 8 C 3.491471 3.006738 2.507526 3.887463 3.646861 9 H 4.184076 3.932143 3.306104 4.887538 4.397337 10 H 4.057474 3.576063 3.124691 4.253639 4.403737 11 C 3.521512 1.542655 2.536458 2.179111 2.181775 12 H 4.365266 2.177779 3.463542 2.606169 2.412555 13 H 3.865585 2.169027 2.937999 2.404379 3.059272 14 C 3.933887 2.540693 2.854395 3.475575 2.963988 15 H 4.063661 2.768304 3.084236 3.818194 2.777441 16 H 4.998329 3.497696 3.910833 4.323702 3.910943 6 7 8 9 10 6 C 0.000000 7 H 1.089565 0.000000 8 C 1.509230 2.228590 0.000000 9 H 2.149182 2.482773 1.098730 0.000000 10 H 2.144804 2.668581 1.102120 1.750873 0.000000 11 C 2.868731 3.952443 2.529484 3.477555 2.900350 12 H 3.912991 5.002363 3.485768 4.322461 3.859547 13 H 3.149125 4.147299 2.764248 3.804578 2.703237 14 C 2.520710 3.501465 1.535614 2.175458 2.172308 15 H 2.869989 3.778133 2.159716 2.430434 3.061347 16 H 3.461786 4.362115 2.174318 2.567902 2.436689 11 12 13 14 15 11 C 0.000000 12 H 1.097156 0.000000 13 H 1.098892 1.760700 0.000000 14 C 1.535930 2.178214 2.161217 0.000000 15 H 2.159570 2.517771 3.064452 1.099041 0.000000 16 H 2.181112 2.495136 2.520673 1.096820 1.763665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.189622 -2.257974 -0.138558 2 6 0 -1.502791 -0.056061 -0.090158 3 6 0 -0.660309 -1.308235 -0.064014 4 1 0 -2.362791 -0.178411 0.583566 5 1 0 -1.937146 0.071009 -1.094800 6 6 0 0.672411 -1.305052 0.047844 7 1 0 1.209298 -2.252511 0.082856 8 6 0 1.495807 -0.042929 0.130537 9 1 0 2.409862 -0.150688 -0.469545 10 1 0 1.841270 0.102631 1.166942 11 6 0 -0.699785 1.201346 0.302132 12 1 0 -1.247001 2.104565 0.004641 13 1 0 -0.600012 1.240729 1.395777 14 6 0 0.700012 1.187043 -0.329888 15 1 0 0.597583 1.157800 -1.423754 16 1 0 1.246492 2.106182 -0.085845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7080934 4.5218394 2.5373481 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0407505213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001129 0.000518 -0.002021 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.648198805 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005110 -0.000020732 -0.000035269 2 6 -0.000863794 -0.000919364 -0.001152217 3 6 0.000090554 -0.000487119 -0.000149645 4 1 -0.000260345 -0.000002970 -0.000119004 5 1 -0.000039933 -0.000234825 0.000046598 6 6 0.000367249 0.000609281 0.000022124 7 1 0.000009328 -0.000051674 0.000006461 8 6 0.000197562 -0.000242765 -0.000422894 9 1 -0.000060676 0.000153356 0.000277495 10 1 0.000048382 -0.000300211 0.000103081 11 6 0.000385585 0.000782519 0.001011908 12 1 0.000249746 0.000079503 0.000006441 13 1 0.000185838 -0.000231335 0.000214932 14 6 -0.000020664 0.000881333 0.000570850 15 1 -0.000247417 -0.000237725 -0.000194272 16 1 -0.000046524 0.000222728 -0.000186587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152217 RMS 0.000399373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001875399 RMS 0.000245131 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00142 0.00265 0.00907 0.01352 0.02022 Eigenvalues --- 0.03061 0.03173 0.04170 0.04484 0.04850 Eigenvalues --- 0.05165 0.05830 0.05993 0.07297 0.07905 Eigenvalues --- 0.08482 0.09111 0.09705 0.09761 0.11339 Eigenvalues --- 0.12145 0.15991 0.16018 0.18535 0.19151 Eigenvalues --- 0.20356 0.22038 0.23387 0.25961 0.36013 Eigenvalues --- 0.36015 0.36162 0.36199 0.36254 0.36265 Eigenvalues --- 0.37230 0.37236 0.37270 0.37301 0.39091 Eigenvalues --- 0.42538 0.477631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D20 D21 D22 D30 D33 1 0.30365 0.30065 0.25784 -0.25024 -0.23926 D31 D29 D34 D17 D19 1 -0.21696 -0.20727 -0.20598 -0.20093 -0.19677 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00606 -0.00022 0.00081 0.00142 2 R2 0.03413 0.00092 -0.00009 0.00265 3 R3 -0.00741 -0.00136 0.00004 0.00907 4 R4 -0.00768 -0.00060 -0.00021 0.01352 5 R5 -0.10249 -0.08010 0.00003 0.02022 6 R6 -0.00757 0.00131 -0.00007 0.03061 7 R7 -0.00601 0.00007 0.00005 0.03173 8 R8 0.03882 0.00217 -0.00028 0.04170 9 R9 -0.00713 0.00099 -0.00011 0.04484 10 R10 -0.00791 -0.00093 -0.00017 0.04850 11 R11 -0.10417 0.06303 -0.00013 0.05165 12 R12 -0.00477 -0.00424 -0.00015 0.05830 13 R13 -0.00507 -0.00121 -0.00012 0.05993 14 R14 -0.00579 -0.00096 -0.00010 0.07297 15 R15 -0.00510 0.00124 -0.00018 0.07905 16 R16 -0.00471 0.00180 -0.00007 0.08482 17 A1 -0.02159 -0.00018 -0.00006 0.09111 18 A2 -0.02385 0.01970 0.00012 0.09705 19 A3 -0.00854 -0.02288 0.00021 0.09761 20 A4 -0.01656 0.01446 -0.00019 0.11339 21 A5 0.06818 -0.02127 -0.00001 0.12145 22 A6 0.00138 0.01285 0.00005 0.15991 23 A7 0.01296 -0.00080 0.00001 0.16018 24 A8 0.01276 -0.00506 -0.00044 0.18535 25 A9 -0.02566 0.00587 0.00010 0.19151 26 A10 0.00757 -0.00428 -0.00172 0.20356 27 A11 -0.01533 0.01201 0.00033 0.22038 28 A12 0.00776 -0.00770 -0.00041 0.23387 29 A13 -0.02408 -0.04085 -0.00064 0.25961 30 A14 -0.01996 0.03481 0.00005 0.36013 31 A15 -0.00815 -0.00600 0.00000 0.36015 32 A16 -0.01743 0.00512 -0.00011 0.36162 33 A17 0.02343 -0.00993 0.00007 0.36199 34 A18 0.04572 0.01803 -0.00007 0.36254 35 A19 0.05711 0.01766 0.00002 0.36265 36 A20 0.01788 -0.04890 -0.00017 0.37230 37 A21 -0.01853 -0.00062 -0.00004 0.37236 38 A22 -0.02728 0.02100 0.00003 0.37270 39 A23 -0.01262 0.03769 0.00006 0.37301 40 A24 -0.01709 -0.02758 -0.00001 0.39091 41 A25 -0.00752 0.00406 -0.00016 0.42538 42 A26 0.18092 -0.00871 -0.00060 0.47763 43 A27 -0.12007 0.00297 0.000001000.00000 44 A28 0.16327 0.03726 0.000001000.00000 45 A29 0.08679 -0.01143 0.000001000.00000 46 A30 -0.30723 -0.02466 0.000001000.00000 47 D1 -0.17702 0.05208 0.000001000.00000 48 D2 -0.19554 0.04802 0.000001000.00000 49 D3 -0.13214 0.02400 0.000001000.00000 50 D4 -0.15065 0.01995 0.000001000.00000 51 D5 -0.11108 0.00908 0.000001000.00000 52 D6 -0.12959 0.00503 0.000001000.00000 53 D7 0.12027 0.17141 0.000001000.00000 54 D8 0.13048 0.17842 0.000001000.00000 55 D9 0.10917 0.11156 0.000001000.00000 56 D10 0.13559 0.14009 0.000001000.00000 57 D11 0.14581 0.14709 0.000001000.00000 58 D12 0.12450 0.08024 0.000001000.00000 59 D13 0.15578 0.15272 0.000001000.00000 60 D14 0.16600 0.15972 0.000001000.00000 61 D15 0.14469 0.09287 0.000001000.00000 62 D16 0.08949 0.01518 0.000001000.00000 63 D17 0.08046 -0.20093 0.000001000.00000 64 D18 0.10847 0.01934 0.000001000.00000 65 D19 0.09944 -0.19677 0.000001000.00000 66 D20 -0.06612 0.30365 0.000001000.00000 67 D21 -0.02019 0.30065 0.000001000.00000 68 D22 -0.05885 0.25784 0.000001000.00000 69 D23 -0.07496 0.09212 0.000001000.00000 70 D24 -0.02903 0.08913 0.000001000.00000 71 D25 -0.06769 0.04632 0.000001000.00000 72 D26 0.04669 -0.14373 0.000001000.00000 73 D27 -0.26582 -0.18671 0.000001000.00000 74 D28 0.06848 -0.15342 0.000001000.00000 75 D29 0.02685 -0.20727 0.000001000.00000 76 D30 -0.28567 -0.25024 0.000001000.00000 77 D31 0.04863 -0.21696 0.000001000.00000 78 D32 0.04587 -0.19629 0.000001000.00000 79 D33 -0.26664 -0.23926 0.000001000.00000 80 D34 0.06766 -0.20598 0.000001000.00000 81 D35 -0.09345 -0.04761 0.000001000.00000 82 D36 0.22954 -0.03208 0.000001000.00000 83 D37 0.00457 -0.04625 0.000001000.00000 84 D38 -0.14471 -0.09610 0.000001000.00000 85 D39 0.17829 -0.08057 0.000001000.00000 86 D40 -0.04669 -0.09474 0.000001000.00000 87 D41 -0.09411 -0.12696 0.000001000.00000 88 D42 0.22889 -0.11143 0.000001000.00000 89 D43 0.00391 -0.12561 0.000001000.00000 RFO step: Lambda0=1.786071825D-03 Lambda=-3.14497576D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.11015794 RMS(Int)= 0.07213368 Iteration 2 RMS(Cart)= 0.06343236 RMS(Int)= 0.00890692 Iteration 3 RMS(Cart)= 0.00861061 RMS(Int)= 0.00499970 Iteration 4 RMS(Cart)= 0.00009579 RMS(Int)= 0.00499887 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00499887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 -0.00003 0.00000 0.00028 0.00028 2.05977 R2 2.85242 0.00011 0.00000 -0.00116 0.00026 2.85268 R3 2.07739 -0.00010 0.00000 0.00206 0.00206 2.07945 R4 2.08223 -0.00003 0.00000 0.00107 0.00107 2.08330 R5 2.91520 -0.00188 0.00000 0.12714 0.12893 3.04413 R6 2.52734 -0.00056 0.00000 -0.00276 -0.00261 2.52473 R7 2.05898 0.00004 0.00000 -0.00003 -0.00003 2.05894 R8 2.85203 0.00002 0.00000 -0.00342 -0.00537 2.84666 R9 2.07630 0.00001 0.00000 -0.00165 -0.00165 2.07465 R10 2.08271 0.00004 0.00000 0.00163 0.00163 2.08433 R11 2.90189 0.00042 0.00000 -0.10326 -0.10354 2.79835 R12 2.07332 -0.00015 0.00000 0.00688 0.00688 2.08021 R13 2.07661 0.00000 0.00000 0.00205 0.00205 2.07865 R14 2.90249 -0.00043 0.00000 0.00066 -0.00057 2.90192 R15 2.07689 0.00003 0.00000 -0.00207 -0.00207 2.07481 R16 2.07269 0.00006 0.00000 -0.00276 -0.00276 2.06993 A1 1.91102 -0.00002 0.00000 0.00108 0.00239 1.91341 A2 1.90867 -0.00003 0.00000 -0.03350 -0.03102 1.87765 A3 1.96193 0.00028 0.00000 0.03862 0.02977 1.99170 A4 1.83717 0.00009 0.00000 -0.02404 -0.02502 1.81215 A5 1.91994 -0.00025 0.00000 0.03516 0.03449 1.95442 A6 1.92096 -0.00009 0.00000 -0.02180 -0.01673 1.90423 A7 2.03830 -0.00003 0.00000 0.00171 0.00588 2.04419 A8 2.08492 -0.00005 0.00000 0.00841 0.01267 2.09759 A9 2.15995 0.00007 0.00000 -0.01013 -0.01858 2.14138 A10 2.08477 0.00018 0.00000 0.00782 -0.00617 2.07860 A11 2.15344 -0.00027 0.00000 -0.02102 -0.04998 2.10346 A12 2.04497 0.00010 0.00000 0.01314 0.00211 2.04708 A13 1.91977 0.00000 0.00000 0.06841 0.07426 1.99402 A14 1.91026 -0.00002 0.00000 -0.05925 -0.05597 1.85429 A15 1.95052 -0.00020 0.00000 0.00963 -0.00849 1.94202 A16 1.83981 -0.00004 0.00000 -0.00844 -0.00928 1.83053 A17 1.92402 0.00007 0.00000 0.01742 0.01944 1.94346 A18 1.91623 0.00020 0.00000 -0.02972 -0.02522 1.89102 A19 1.92031 -0.00009 0.00000 -0.02994 -0.02790 1.89241 A20 1.90663 0.00002 0.00000 0.08255 0.08099 1.98762 A21 1.94139 -0.00005 0.00000 -0.00032 -0.00905 1.93234 A22 1.86046 0.00006 0.00000 -0.03422 -0.03340 1.82706 A23 1.92906 0.00005 0.00000 -0.06273 -0.06178 1.86728 A24 1.90404 0.00002 0.00000 0.04603 0.04527 1.94931 A25 1.93518 0.00006 0.00000 -0.00710 -0.01380 1.92138 A26 1.90224 0.00010 0.00000 0.01684 0.01578 1.91802 A27 1.92442 0.00004 0.00000 -0.00512 -0.00156 1.92285 A28 1.90166 0.00003 0.00000 -0.06110 -0.06019 1.84147 A29 1.93341 -0.00015 0.00000 0.01776 0.02096 1.95437 A30 1.86522 -0.00008 0.00000 0.03961 0.03878 1.90400 D1 0.80146 0.00005 0.00000 -0.09246 -0.09375 0.70772 D2 -2.33646 0.00002 0.00000 -0.08893 -0.08886 -2.42532 D3 -1.20316 -0.00002 0.00000 -0.04580 -0.04887 -1.25203 D4 1.94210 -0.00006 0.00000 -0.04226 -0.04399 1.89812 D5 2.94093 -0.00009 0.00000 -0.02030 -0.02509 2.91584 D6 -0.19699 -0.00012 0.00000 -0.01676 -0.02020 -0.21719 D7 2.86450 0.00017 0.00000 -0.27986 -0.27921 2.58529 D8 -1.38199 0.00020 0.00000 -0.29025 -0.28983 -1.67182 D9 0.72088 0.00021 0.00000 -0.17893 -0.17902 0.54187 D10 -1.28425 0.00016 0.00000 -0.22653 -0.22705 -1.51129 D11 0.75244 0.00019 0.00000 -0.23693 -0.23767 0.51477 D12 2.85532 0.00019 0.00000 -0.12560 -0.12685 2.72846 D13 0.73236 0.00008 0.00000 -0.24791 -0.24757 0.48479 D14 2.76905 0.00011 0.00000 -0.25831 -0.25820 2.51085 D15 -1.41126 0.00011 0.00000 -0.14698 -0.14738 -1.55864 D16 -0.02108 0.00004 0.00000 -0.02428 -0.02633 -0.04740 D17 3.12070 -0.00005 0.00000 0.33680 0.32999 -2.83249 D18 3.11675 0.00008 0.00000 -0.02792 -0.03137 3.08538 D19 -0.02465 -0.00002 0.00000 0.33316 0.32494 0.30029 D20 -2.43135 0.00013 0.00000 -0.50770 -0.50668 -2.93803 D21 1.83828 0.00019 0.00000 -0.50231 -0.50246 1.33582 D22 -0.28827 0.00008 0.00000 -0.43028 -0.43062 -0.71888 D23 0.71042 0.00004 0.00000 -0.15428 -0.15659 0.55383 D24 -1.30313 0.00010 0.00000 -0.14888 -0.15237 -1.45550 D25 2.85351 -0.00001 0.00000 -0.07686 -0.08053 2.77298 D26 0.80898 -0.00002 0.00000 0.23905 0.23632 1.04530 D27 -1.28422 -0.00016 0.00000 0.30815 0.30857 -0.97565 D28 2.95674 -0.00014 0.00000 0.25320 0.25236 -3.07409 D29 2.94964 -0.00010 0.00000 0.34571 0.34208 -2.99146 D30 0.85644 -0.00024 0.00000 0.41481 0.41433 1.27078 D31 -1.18578 -0.00023 0.00000 0.35986 0.35812 -0.82766 D32 -1.31412 0.00000 0.00000 0.32822 0.32709 -0.98704 D33 2.87587 -0.00014 0.00000 0.39732 0.39933 -3.00799 D34 0.83364 -0.00012 0.00000 0.34237 0.34312 1.17676 D35 -1.04657 -0.00017 0.00000 0.07641 0.08086 -0.96571 D36 1.04697 0.00002 0.00000 0.05385 0.05591 1.10288 D37 3.09405 -0.00015 0.00000 0.07551 0.07801 -3.11112 D38 3.09803 -0.00005 0.00000 0.15875 0.16061 -3.02454 D39 -1.09162 0.00013 0.00000 0.13619 0.13566 -0.95595 D40 0.95547 -0.00003 0.00000 0.15785 0.15776 1.11323 D41 1.05782 -0.00016 0.00000 0.20916 0.21118 1.26900 D42 -3.13182 0.00003 0.00000 0.18659 0.18623 -2.94559 D43 -1.08474 -0.00014 0.00000 0.20826 0.20832 -0.87641 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.683052 0.001800 NO RMS Displacement 0.164744 0.001200 NO Predicted change in Energy= 3.550183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.853156 1.121253 1.218839 2 6 0 -0.576250 1.474797 -0.454178 3 6 0 0.192945 0.612027 0.516792 4 1 0 0.071962 2.283546 -0.823803 5 1 0 -1.357474 2.003277 0.116576 6 6 0 0.096160 -0.720412 0.531412 7 1 0 0.717869 -1.289226 1.222093 8 6 0 -0.477697 -1.458737 -0.649590 9 1 0 -0.696681 -2.517089 -0.456658 10 1 0 0.311286 -1.468636 -1.420289 11 6 0 -1.265585 0.656553 -1.658436 12 1 0 -2.195269 1.172970 -1.942612 13 1 0 -0.666723 0.632795 -2.580795 14 6 0 -1.658700 -0.755523 -1.200546 15 1 0 -2.408601 -0.610263 -0.411860 16 1 0 -2.102093 -1.341322 -2.012984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.228717 0.000000 3 C 1.089982 1.509575 0.000000 4 H 2.476606 1.100398 2.146115 0.000000 5 H 2.622944 1.102435 2.121214 1.733825 0.000000 6 C 2.106497 2.498493 1.336030 3.295597 3.115064 7 H 2.414275 3.482019 2.094697 4.167444 4.045960 8 C 3.452324 2.941687 2.469467 3.786444 3.653294 9 H 4.294976 3.993704 3.395645 4.875624 4.604232 10 H 3.737131 3.222560 2.845249 3.806829 4.147396 11 C 3.603293 1.610883 2.619334 2.265557 2.229973 12 H 4.392078 2.219856 3.473743 2.761422 2.373093 13 H 4.121388 2.289029 3.214732 2.521439 3.103413 14 C 3.960445 2.589033 2.871938 3.517537 3.071892 15 H 4.036879 2.776109 3.020667 3.833670 2.866131 16 H 5.024186 3.562106 3.934785 4.390937 4.034331 6 7 8 9 10 6 C 0.000000 7 H 1.089547 0.000000 8 C 1.506386 2.227399 0.000000 9 H 2.198392 2.515314 1.097855 0.000000 10 H 2.101251 2.679493 1.102982 1.744660 0.000000 11 C 2.923323 4.002198 2.472446 3.440919 2.657003 12 H 3.867343 4.956222 3.398212 4.250925 3.678821 13 H 3.478360 4.480314 2.853032 3.799292 2.592158 14 C 2.465855 3.435418 1.480821 2.140553 2.106576 15 H 2.678754 3.592437 2.122455 2.562940 3.025148 16 H 3.419326 4.291925 2.123981 2.404113 2.488352 11 12 13 14 15 11 C 0.000000 12 H 1.100798 0.000000 13 H 1.099975 1.742275 0.000000 14 C 1.535630 2.134866 2.194660 0.000000 15 H 2.113117 2.359795 3.046902 1.097943 0.000000 16 H 2.194756 2.517001 2.505959 1.095360 1.786615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.203965 -1.330685 0.013968 2 6 0 -1.322134 0.715760 -0.026239 3 6 0 -1.257580 -0.792391 -0.037562 4 1 0 -2.084909 1.047731 0.694071 5 1 0 -1.722006 1.039278 -1.001329 6 6 0 -0.104700 -1.464895 -0.097412 7 1 0 -0.123047 -2.553205 -0.048862 8 6 0 1.197635 -0.780935 0.227118 9 1 0 2.090509 -1.358648 -0.045482 10 1 0 1.237723 -0.699348 1.326348 11 6 0 0.097874 1.433453 0.225637 12 1 0 0.105445 2.390408 -0.318363 13 1 0 0.278059 1.708085 1.275425 14 6 0 1.244022 0.584680 -0.343650 15 1 0 1.068618 0.543103 -1.426694 16 1 0 2.222863 1.039254 -0.156439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6769764 4.5705311 2.5410401 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2406015887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.92D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961237 0.015335 0.006296 0.275223 Ang= 32.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.633744464 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005489540 0.000836433 0.004146527 2 6 -0.006540547 -0.006621637 -0.016193104 3 6 -0.004636356 -0.000507818 -0.001233731 4 1 -0.000877562 -0.002956393 -0.004182688 5 1 -0.001360366 -0.001343689 -0.001995516 6 6 0.023309220 -0.002762909 -0.006875244 7 1 -0.002628438 -0.000246193 0.002810725 8 6 0.014754716 -0.016702623 0.007620053 9 1 -0.000247895 0.001092228 0.006155055 10 1 0.000106410 -0.003723613 -0.000218719 11 6 -0.004800227 0.016584422 0.013111790 12 1 0.003566112 0.003253066 0.000349325 13 1 0.006137903 -0.000642893 0.006589640 14 6 -0.014568406 0.017255035 -0.007264877 15 1 -0.003336548 -0.006705556 -0.000877867 16 1 -0.003388474 0.003192139 -0.001941367 ------------------------------------------------------------------- Cartesian Forces: Max 0.023309220 RMS 0.007767033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030720927 RMS 0.004957136 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00092 0.00903 0.00919 0.01593 0.02095 Eigenvalues --- 0.03027 0.03160 0.04177 0.04455 0.04808 Eigenvalues --- 0.05051 0.05716 0.06315 0.07141 0.07904 Eigenvalues --- 0.08430 0.08988 0.09876 0.10018 0.11320 Eigenvalues --- 0.12244 0.15084 0.15994 0.18083 0.18241 Eigenvalues --- 0.20943 0.22061 0.23580 0.26036 0.36013 Eigenvalues --- 0.36015 0.36163 0.36200 0.36254 0.36265 Eigenvalues --- 0.37231 0.37239 0.37271 0.37303 0.39128 Eigenvalues --- 0.42485 0.478471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D3 D14 D1 D13 D11 1 0.23900 -0.22987 0.22757 -0.22539 -0.22212 D4 D15 D10 D12 D2 1 0.22202 -0.22025 -0.21764 -0.21250 0.21059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00555 0.00031 0.00062 -0.00092 2 R2 0.03753 0.00482 -0.00532 0.00903 3 R3 -0.00662 0.00081 -0.00851 0.00919 4 R4 -0.00670 -0.00141 -0.01144 0.01593 5 R5 -0.11427 -0.03224 0.00333 0.02095 6 R6 -0.01327 -0.00233 -0.00380 0.03027 7 R7 -0.00549 -0.00056 -0.00054 0.03160 8 R8 0.03497 0.00329 0.00129 0.04177 9 R9 -0.00608 -0.00149 0.00280 0.04455 10 R10 -0.00698 -0.00019 0.00186 0.04808 11 R11 -0.10693 0.03203 0.00027 0.05051 12 R12 -0.00419 -0.00152 0.00075 0.05716 13 R13 -0.00408 -0.00159 0.00358 0.06315 14 R14 -0.00623 -0.00259 0.00237 0.07141 15 R15 -0.00380 0.00058 -0.00667 0.07904 16 R16 -0.00345 0.00121 -0.00155 0.08430 17 A1 -0.02916 -0.01695 -0.00011 0.08988 18 A2 -0.02400 -0.00306 0.00019 0.09876 19 A3 -0.00625 0.03100 -0.00100 0.10018 20 A4 -0.01814 -0.00134 0.00097 0.11320 21 A5 0.06926 -0.02283 -0.00270 0.12244 22 A6 0.00381 0.01123 -0.00131 0.15084 23 A7 0.01497 -0.01451 0.00185 0.15994 24 A8 0.01559 0.00607 -0.00189 0.18083 25 A9 -0.03044 0.00856 0.00392 0.18241 26 A10 0.01596 0.01758 -0.03744 0.20943 27 A11 -0.01079 -0.02819 0.01231 0.22061 28 A12 0.00528 0.02634 0.00327 0.23580 29 A13 -0.02768 0.01052 0.01366 0.26036 30 A14 -0.01944 0.00256 0.00060 0.36013 31 A15 -0.00776 -0.03760 0.00004 0.36015 32 A16 -0.02087 0.00896 -0.00125 0.36163 33 A17 0.02171 0.02129 0.00142 0.36200 34 A18 0.05672 -0.00441 -0.00101 0.36254 35 A19 0.06364 -0.01653 0.00071 0.36265 36 A20 0.01301 0.00038 -0.00096 0.37231 37 A21 -0.01392 0.01754 -0.00276 0.37239 38 A22 -0.03090 0.00495 0.00144 0.37271 39 A23 -0.01039 -0.00434 0.00198 0.37303 40 A24 -0.02008 -0.00395 0.00541 0.39128 41 A25 -0.00530 -0.00963 0.00315 0.42485 42 A26 0.17807 0.00081 0.00274 0.47847 43 A27 -0.10423 0.00986 0.000001000.00000 44 A28 0.15597 0.01615 0.000001000.00000 45 A29 0.07727 -0.00478 0.000001000.00000 46 A30 -0.28996 -0.01236 0.000001000.00000 47 D1 -0.18297 0.22757 0.000001000.00000 48 D2 -0.20033 0.21059 0.000001000.00000 49 D3 -0.13515 0.23900 0.000001000.00000 50 D4 -0.15251 0.22202 0.000001000.00000 51 D5 -0.11881 0.20704 0.000001000.00000 52 D6 -0.13617 0.19006 0.000001000.00000 53 D7 0.14735 -0.20064 0.000001000.00000 54 D8 0.15840 -0.20511 0.000001000.00000 55 D9 0.12995 -0.19550 0.000001000.00000 56 D10 0.16028 -0.21764 0.000001000.00000 57 D11 0.17132 -0.22212 0.000001000.00000 58 D12 0.14288 -0.21250 0.000001000.00000 59 D13 0.17950 -0.22539 0.000001000.00000 60 D14 0.19054 -0.22987 0.000001000.00000 61 D15 0.16210 -0.22025 0.000001000.00000 62 D16 0.08099 0.01057 0.000001000.00000 63 D17 0.04660 -0.04491 0.000001000.00000 64 D18 0.09885 0.02795 0.000001000.00000 65 D19 0.06446 -0.02753 0.000001000.00000 66 D20 -0.01209 -0.12704 0.000001000.00000 67 D21 0.04045 -0.14520 0.000001000.00000 68 D22 -0.01187 -0.12137 0.000001000.00000 69 D23 -0.04807 -0.18007 0.000001000.00000 70 D24 0.00446 -0.19823 0.000001000.00000 71 D25 -0.04786 -0.17440 0.000001000.00000 72 D26 0.02131 0.09977 0.000001000.00000 73 D27 -0.26811 0.08530 0.000001000.00000 74 D28 0.04390 0.09386 0.000001000.00000 75 D29 -0.00464 0.10066 0.000001000.00000 76 D30 -0.29405 0.08619 0.000001000.00000 77 D31 0.01795 0.09475 0.000001000.00000 78 D32 0.01522 0.12051 0.000001000.00000 79 D33 -0.27419 0.10605 0.000001000.00000 80 D34 0.03782 0.11460 0.000001000.00000 81 D35 -0.09892 0.06154 0.000001000.00000 82 D36 0.19738 0.06670 0.000001000.00000 83 D37 -0.01513 0.05912 0.000001000.00000 84 D38 -0.16159 0.07436 0.000001000.00000 85 D39 0.13470 0.07953 0.000001000.00000 86 D40 -0.07781 0.07194 0.000001000.00000 87 D41 -0.10858 0.07297 0.000001000.00000 88 D42 0.18772 0.07813 0.000001000.00000 89 D43 -0.02479 0.07055 0.000001000.00000 RFO step: Lambda0=3.091997130D-04 Lambda=-1.71916287D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08092713 RMS(Int)= 0.00370239 Iteration 2 RMS(Cart)= 0.00427074 RMS(Int)= 0.00117388 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00117386 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 -0.00026 0.00000 -0.00054 -0.00054 2.05922 R2 2.85268 0.00445 0.00000 0.00547 0.00595 2.85863 R3 2.07945 -0.00128 0.00000 -0.00265 -0.00265 2.07680 R4 2.08330 -0.00072 0.00000 -0.00059 -0.00059 2.08271 R5 3.04413 -0.02542 0.00000 -0.11774 -0.11756 2.92657 R6 2.52473 0.00289 0.00000 0.00480 0.00537 2.53010 R7 2.05894 0.00041 0.00000 0.00060 0.00060 2.05955 R8 2.84666 0.00119 0.00000 0.00383 0.00374 2.85040 R9 2.07465 0.00008 0.00000 0.00022 0.00022 2.07486 R10 2.08433 0.00026 0.00000 -0.00069 -0.00069 2.08365 R11 2.79835 0.03072 0.00000 0.11459 0.11465 2.91300 R12 2.08021 -0.00158 0.00000 -0.00449 -0.00449 2.07571 R13 2.07865 -0.00217 0.00000 -0.00354 -0.00354 2.07511 R14 2.90192 0.00426 0.00000 0.00979 0.00868 2.91060 R15 2.07481 0.00076 0.00000 0.00133 0.00133 2.07614 R16 2.06993 0.00110 0.00000 0.00279 0.00279 2.07272 A1 1.91341 -0.00114 0.00000 0.00423 0.00502 1.91843 A2 1.87765 0.00136 0.00000 0.01071 0.01121 1.88886 A3 1.99170 0.00524 0.00000 0.00265 0.00059 1.99228 A4 1.81215 0.00250 0.00000 0.01653 0.01608 1.82823 A5 1.95442 -0.00275 0.00000 -0.01692 -0.01717 1.93725 A6 1.90423 -0.00538 0.00000 -0.01503 -0.01362 1.89062 A7 2.04419 -0.00294 0.00000 -0.01017 -0.00969 2.03449 A8 2.09759 -0.00179 0.00000 -0.01040 -0.00996 2.08763 A9 2.14138 0.00473 0.00000 0.02071 0.01964 2.16102 A10 2.07860 0.00268 0.00000 0.01328 0.01013 2.08873 A11 2.10346 -0.00457 0.00000 0.02225 0.01706 2.12052 A12 2.04708 0.00333 0.00000 0.01204 0.00972 2.05681 A13 1.99402 -0.00038 0.00000 -0.02637 -0.02470 1.96932 A14 1.85429 0.00029 0.00000 0.01357 0.01409 1.86838 A15 1.94202 -0.00439 0.00000 0.00085 -0.00255 1.93947 A16 1.83053 -0.00056 0.00000 0.00551 0.00511 1.83564 A17 1.94346 0.00429 0.00000 0.00736 0.00727 1.95073 A18 1.89102 0.00090 0.00000 0.00104 0.00289 1.89391 A19 1.89241 -0.00249 0.00000 -0.00128 -0.00067 1.89174 A20 1.98762 -0.00375 0.00000 -0.04502 -0.04522 1.94240 A21 1.93234 0.00128 0.00000 0.00628 0.00381 1.93615 A22 1.82706 0.00198 0.00000 0.02490 0.02464 1.85170 A23 1.86728 0.00256 0.00000 0.03769 0.03823 1.90551 A24 1.94931 0.00073 0.00000 -0.01554 -0.01567 1.93364 A25 1.92138 -0.00095 0.00000 0.00688 0.00559 1.92697 A26 1.91802 -0.00036 0.00000 -0.00685 -0.00738 1.91063 A27 1.92285 0.00228 0.00000 0.00325 0.00399 1.92685 A28 1.84147 0.00205 0.00000 0.03746 0.03736 1.87883 A29 1.95437 -0.00079 0.00000 -0.01090 -0.01003 1.94434 A30 1.90400 -0.00232 0.00000 -0.02926 -0.02936 1.87464 D1 0.70772 0.00448 0.00000 0.02180 0.02117 0.72889 D2 -2.42532 0.00377 0.00000 0.00256 0.00256 -2.42276 D3 -1.25203 0.00141 0.00000 -0.00511 -0.00620 -1.25823 D4 1.89812 0.00070 0.00000 -0.02435 -0.02481 1.87331 D5 2.91584 0.00391 0.00000 0.00460 0.00271 2.91855 D6 -0.21719 0.00320 0.00000 -0.01463 -0.01590 -0.23309 D7 2.58529 0.00265 0.00000 0.14706 0.14726 2.73255 D8 -1.67182 0.00126 0.00000 0.15068 0.15104 -1.52079 D9 0.54187 0.00031 0.00000 0.09864 0.09882 0.64069 D10 -1.51129 0.00305 0.00000 0.14086 0.14037 -1.37093 D11 0.51477 0.00167 0.00000 0.14448 0.14415 0.65892 D12 2.72846 0.00072 0.00000 0.09244 0.09193 2.82040 D13 0.48479 0.00131 0.00000 0.14243 0.14234 0.62713 D14 2.51085 -0.00008 0.00000 0.14604 0.14612 2.65698 D15 -1.55864 -0.00102 0.00000 0.09400 0.09391 -1.46473 D16 -0.04740 0.00126 0.00000 0.01687 0.01546 -0.03194 D17 -2.83249 -0.00405 0.00000 -0.13684 -0.13894 -2.97143 D18 3.08538 0.00198 0.00000 0.03669 0.03461 3.11999 D19 0.30029 -0.00333 0.00000 -0.11702 -0.11979 0.18050 D20 -2.93803 0.00333 0.00000 0.19950 0.19924 -2.73879 D21 1.33582 0.00404 0.00000 0.19823 0.19750 1.53331 D22 -0.71888 0.00514 0.00000 0.18848 0.18698 -0.53191 D23 0.55383 -0.00179 0.00000 0.04828 0.04752 0.60135 D24 -1.45550 -0.00108 0.00000 0.04701 0.04577 -1.40973 D25 2.77298 0.00001 0.00000 0.03726 0.03525 2.80823 D26 1.04530 -0.00243 0.00000 -0.10674 -0.10753 0.93777 D27 -0.97565 -0.00416 0.00000 -0.15214 -0.15194 -1.12759 D28 -3.07409 -0.00250 0.00000 -0.11358 -0.11365 3.09545 D29 -2.99146 -0.00303 0.00000 -0.13556 -0.13686 -3.12832 D30 1.27078 -0.00476 0.00000 -0.18096 -0.18127 1.08951 D31 -0.82766 -0.00311 0.00000 -0.14240 -0.14298 -0.97064 D32 -0.98704 -0.00084 0.00000 -0.12429 -0.12494 -1.11197 D33 -3.00799 -0.00257 0.00000 -0.16969 -0.16935 3.10585 D34 1.17676 -0.00092 0.00000 -0.13113 -0.13106 1.04570 D35 -0.96571 0.00031 0.00000 -0.04219 -0.04099 -1.00670 D36 1.10288 0.00056 0.00000 -0.02551 -0.02487 1.07801 D37 -3.11112 -0.00140 0.00000 -0.04371 -0.04309 3.12897 D38 -3.02454 0.00109 0.00000 -0.06634 -0.06578 -3.09032 D39 -0.95595 0.00135 0.00000 -0.04966 -0.04966 -1.00561 D40 1.11323 -0.00061 0.00000 -0.06785 -0.06789 1.04534 D41 1.26900 -0.00310 0.00000 -0.10960 -0.10922 1.15978 D42 -2.94559 -0.00284 0.00000 -0.09292 -0.09310 -3.03869 D43 -0.87641 -0.00480 0.00000 -0.11111 -0.11133 -0.98774 Item Value Threshold Converged? Maximum Force 0.030721 0.000450 NO RMS Force 0.004957 0.000300 NO Maximum Displacement 0.311687 0.001800 NO RMS Displacement 0.080479 0.001200 NO Predicted change in Energy=-1.120186D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.828406 1.145160 1.201127 2 6 0 -0.625492 1.468790 -0.451666 3 6 0 0.203839 0.615415 0.482296 4 1 0 -0.030866 2.322323 -0.806193 5 1 0 -1.445156 1.920338 0.130513 6 6 0 0.196100 -0.723400 0.472769 7 1 0 0.836652 -1.271619 1.163389 8 6 0 -0.475569 -1.499730 -0.632373 9 1 0 -0.756746 -2.516696 -0.328627 10 1 0 0.270565 -1.633574 -1.433082 11 6 0 -1.243226 0.691099 -1.639940 12 1 0 -2.122516 1.244435 -1.996585 13 1 0 -0.548741 0.643021 -2.489178 14 6 0 -1.676150 -0.722230 -1.207086 15 1 0 -2.446183 -0.611758 -0.431283 16 1 0 -2.126612 -1.275564 -2.040122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.224923 0.000000 3 C 1.089693 1.512721 0.000000 4 H 2.480603 1.098994 2.151471 0.000000 5 H 2.629866 1.102123 2.132079 1.743337 0.000000 6 C 2.102816 2.517000 1.338871 3.311146 3.130529 7 H 2.417087 3.500872 2.103624 4.189064 4.057348 8 C 3.472394 2.977791 2.485542 3.851761 3.635789 9 H 4.273411 3.989544 3.374972 4.916408 4.513534 10 H 3.869316 3.375019 2.954839 4.016587 4.244858 11 C 3.545347 1.548674 2.569749 2.196780 2.164788 12 H 4.352373 2.162912 3.457231 2.637020 2.332425 13 H 3.970771 2.199827 3.065420 2.433247 3.049242 14 C 3.944545 2.544623 2.859661 3.483816 2.970807 15 H 4.058874 2.764780 3.059934 3.818788 2.780140 16 H 5.009764 3.508281 3.920383 4.342755 3.922988 6 7 8 9 10 6 C 0.000000 7 H 1.089866 0.000000 8 C 1.508365 2.235782 0.000000 9 H 2.183130 2.513016 1.097971 0.000000 10 H 2.113345 2.682001 1.102618 1.747883 0.000000 11 C 2.921644 4.004598 2.530656 3.499450 2.781808 12 H 3.917405 5.007258 3.479073 4.335149 3.785143 13 H 3.345896 4.350449 2.836276 3.833413 2.639978 14 C 2.515399 3.497878 1.541491 2.199341 2.161324 15 H 2.794894 3.708828 2.170772 2.548239 3.070575 16 H 3.466194 4.363879 2.181273 2.519158 2.498625 11 12 13 14 15 11 C 0.000000 12 H 1.098420 0.000000 13 H 1.098101 1.755310 0.000000 14 C 1.540222 2.165715 2.186028 0.000000 15 H 2.146018 2.449568 3.067521 1.098647 0.000000 16 H 2.192780 2.520379 2.524341 1.096834 1.769500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680630 -2.465461 -0.051637 2 6 0 -1.445252 -0.376056 -0.055833 3 6 0 -0.355680 -1.425365 -0.045400 4 1 0 -2.257605 -0.673096 0.622133 5 1 0 -1.905021 -0.366547 -1.057431 6 6 0 0.952639 -1.141021 -0.040485 7 1 0 1.680841 -1.951421 -0.012521 8 6 0 1.452908 0.263844 0.185901 9 1 0 2.458679 0.428951 -0.222394 10 1 0 1.558046 0.397973 1.275269 11 6 0 -0.949439 1.055388 0.265924 12 1 0 -1.662302 1.773329 -0.161762 13 1 0 -0.942600 1.241143 1.348178 14 6 0 0.444443 1.304198 -0.340269 15 1 0 0.355178 1.208587 -1.431102 16 1 0 0.797706 2.320608 -0.127757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6539998 4.5510891 2.5284435 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.7332067277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.926408 -0.008540 -0.002853 -0.376414 Ang= -44.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.644478516 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002855884 0.000143264 0.002464636 2 6 -0.001127305 -0.000516991 -0.000663460 3 6 -0.001814487 -0.001529507 0.000547085 4 1 0.000119639 -0.000952132 -0.001387808 5 1 0.000779260 0.000444074 0.000886596 6 6 0.009699419 0.002871894 -0.006727945 7 1 -0.001443125 0.000080454 0.000913498 8 6 -0.003836367 0.000674041 -0.002613152 9 1 -0.001900651 0.001881443 0.002805877 10 1 -0.000913589 -0.002291657 -0.000527198 11 6 -0.003938387 0.001679874 0.002985042 12 1 0.001111196 -0.000066850 -0.001513727 13 1 0.002112660 -0.001742455 0.002127585 14 6 0.004324054 0.000934832 0.001276233 15 1 -0.000382750 -0.002848183 0.000054837 16 1 0.000066317 0.001237901 -0.000628097 ------------------------------------------------------------------- Cartesian Forces: Max 0.009699419 RMS 0.002477803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832367 RMS 0.001052033 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00435 0.00866 0.00969 0.01597 0.02051 Eigenvalues --- 0.03062 0.03176 0.04193 0.04437 0.04796 Eigenvalues --- 0.05095 0.05807 0.06195 0.07231 0.07973 Eigenvalues --- 0.08412 0.09005 0.09815 0.09940 0.11349 Eigenvalues --- 0.12247 0.15701 0.15994 0.18321 0.18589 Eigenvalues --- 0.21171 0.22106 0.23500 0.26203 0.36013 Eigenvalues --- 0.36015 0.36162 0.36200 0.36254 0.36266 Eigenvalues --- 0.37231 0.37238 0.37271 0.37303 0.39134 Eigenvalues --- 0.42576 0.478461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D13 D11 D3 D8 1 0.23149 0.22128 0.21738 -0.21716 0.21487 D15 D10 D24 D7 D1 1 0.20813 0.20717 0.20490 0.20465 -0.20289 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00589 -0.00015 0.00215 -0.00435 2 R2 0.03537 -0.00589 0.00457 0.00866 3 R3 -0.00710 -0.00101 -0.00374 0.00969 4 R4 -0.00742 0.00128 0.00565 0.01597 5 R5 -0.10205 0.03057 0.00115 0.02051 6 R6 -0.01040 -0.00127 -0.00098 0.03062 7 R7 -0.00591 -0.00027 0.00004 0.03176 8 R8 0.03634 -0.00126 0.00017 0.04193 9 R9 -0.00674 0.00081 0.00046 0.04437 10 R10 -0.00769 0.00036 -0.00049 0.04796 11 R11 -0.10866 -0.05388 0.00012 0.05095 12 R12 -0.00468 0.00025 0.00033 0.05807 13 R13 -0.00462 0.00138 0.00057 0.06195 14 R14 -0.00642 -0.00478 0.00013 0.07231 15 R15 -0.00471 -0.00014 -0.00034 0.07973 16 R16 -0.00442 -0.00147 0.00030 0.08412 17 A1 -0.02547 0.01279 -0.00010 0.09005 18 A2 -0.02336 0.00759 0.00010 0.09815 19 A3 -0.00987 -0.03986 0.00000 0.09940 20 A4 -0.01586 0.00296 -0.00020 0.11349 21 A5 0.06657 0.02016 -0.00029 0.12247 22 A6 0.00551 -0.00052 -0.00021 0.15701 23 A7 0.01546 0.01680 0.00022 0.15994 24 A8 0.01516 -0.00223 -0.00022 0.18321 25 A9 -0.03077 -0.01438 -0.00016 0.18589 26 A10 0.01166 -0.01274 0.00038 0.21171 27 A11 -0.01202 0.02800 -0.00019 0.22106 28 A12 0.00498 -0.02065 -0.00054 0.23500 29 A13 -0.02689 -0.01416 -0.00403 0.26203 30 A14 -0.01620 0.00504 -0.00026 0.36013 31 A15 -0.00868 0.02980 -0.00013 0.36015 32 A16 -0.01887 -0.00614 -0.00029 0.36162 33 A17 0.02159 -0.02656 -0.00007 0.36200 34 A18 0.05058 0.01251 -0.00020 0.36254 35 A19 0.06073 0.02604 -0.00050 0.36266 36 A20 0.01471 -0.00267 -0.00041 0.37231 37 A21 -0.01556 -0.02057 -0.00037 0.37238 38 A22 -0.02785 -0.00320 -0.00007 0.37271 39 A23 -0.01118 0.00740 -0.00031 0.37303 40 A24 -0.01972 -0.00503 -0.00130 0.39134 41 A25 -0.00736 0.00599 -0.00024 0.42576 42 A26 0.18038 -0.00445 -0.00200 0.47846 43 A27 -0.11505 -0.00610 0.000001000.00000 44 A28 0.16346 -0.01724 0.000001000.00000 45 A29 0.08420 0.00861 0.000001000.00000 46 A30 -0.30225 0.01287 0.000001000.00000 47 D1 -0.17437 -0.20289 0.000001000.00000 48 D2 -0.19130 -0.18025 0.000001000.00000 49 D3 -0.12969 -0.21716 0.000001000.00000 50 D4 -0.14662 -0.19452 0.000001000.00000 51 D5 -0.11356 -0.19607 0.000001000.00000 52 D6 -0.13049 -0.17343 0.000001000.00000 53 D7 0.13351 0.20465 0.000001000.00000 54 D8 0.14443 0.21487 0.000001000.00000 55 D9 0.11825 0.19150 0.000001000.00000 56 D10 0.14575 0.20717 0.000001000.00000 57 D11 0.15666 0.21738 0.000001000.00000 58 D12 0.13049 0.19402 0.000001000.00000 59 D13 0.16574 0.22128 0.000001000.00000 60 D14 0.17666 0.23149 0.000001000.00000 61 D15 0.15049 0.20813 0.000001000.00000 62 D16 0.08665 -0.01151 0.000001000.00000 63 D17 0.05903 0.02238 0.000001000.00000 64 D18 0.10407 -0.03490 0.000001000.00000 65 D19 0.07645 -0.00101 0.000001000.00000 66 D20 -0.03350 0.16038 0.000001000.00000 67 D21 0.01368 0.17235 0.000001000.00000 68 D22 -0.03279 0.13761 0.000001000.00000 69 D23 -0.06143 0.19293 0.000001000.00000 70 D24 -0.01425 0.20490 0.000001000.00000 71 D25 -0.06072 0.17016 0.000001000.00000 72 D26 0.03237 -0.10301 0.000001000.00000 73 D27 -0.27410 -0.08276 0.000001000.00000 74 D28 0.05457 -0.09214 0.000001000.00000 75 D29 0.00662 -0.11915 0.000001000.00000 76 D30 -0.29985 -0.09890 0.000001000.00000 77 D31 0.02882 -0.10828 0.000001000.00000 78 D32 0.02631 -0.13399 0.000001000.00000 79 D33 -0.28017 -0.11374 0.000001000.00000 80 D34 0.04851 -0.12312 0.000001000.00000 81 D35 -0.09524 -0.06736 0.000001000.00000 82 D36 0.21837 -0.07978 0.000001000.00000 83 D37 -0.00143 -0.06980 0.000001000.00000 84 D38 -0.15355 -0.09157 0.000001000.00000 85 D39 0.16006 -0.10399 0.000001000.00000 86 D40 -0.05974 -0.09401 0.000001000.00000 87 D41 -0.10163 -0.08919 0.000001000.00000 88 D42 0.21198 -0.10161 0.000001000.00000 89 D43 -0.00782 -0.09163 0.000001000.00000 RFO step: Lambda0=8.837099170D-04 Lambda=-4.35182886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05935645 RMS(Int)= 0.00445046 Iteration 2 RMS(Cart)= 0.00423858 RMS(Int)= 0.00088906 Iteration 3 RMS(Cart)= 0.00002066 RMS(Int)= 0.00088880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00006 0.00000 0.00045 0.00045 2.05967 R2 2.85863 -0.00080 0.00000 -0.00056 -0.00125 2.85738 R3 2.07680 -0.00023 0.00000 0.00049 0.00049 2.07728 R4 2.08271 0.00007 0.00000 -0.00120 -0.00120 2.08151 R5 2.92657 -0.00180 0.00000 -0.03811 -0.03885 2.88772 R6 2.53010 -0.00193 0.00000 -0.00694 -0.00692 2.52318 R7 2.05955 -0.00031 0.00000 -0.00158 -0.00158 2.05797 R8 2.85040 0.00063 0.00000 0.00672 0.00746 2.85785 R9 2.07486 -0.00048 0.00000 -0.00122 -0.00122 2.07364 R10 2.08365 0.00004 0.00000 -0.00032 -0.00032 2.08333 R11 2.91300 -0.00383 0.00000 -0.00301 -0.00240 2.91060 R12 2.07571 -0.00043 0.00000 -0.00365 -0.00365 2.07206 R13 2.07511 -0.00023 0.00000 -0.00067 -0.00067 2.07444 R14 2.91060 -0.00138 0.00000 -0.01315 -0.01310 2.89750 R15 2.07614 0.00002 0.00000 0.00103 0.00103 2.07717 R16 2.07272 -0.00017 0.00000 0.00120 0.00120 2.07392 A1 1.91843 0.00002 0.00000 -0.01898 -0.01841 1.90002 A2 1.88886 0.00010 0.00000 0.00795 0.00830 1.89715 A3 1.99228 -0.00036 0.00000 0.00649 0.00350 1.99578 A4 1.82823 0.00019 0.00000 0.00461 0.00461 1.83284 A5 1.93725 -0.00020 0.00000 -0.02766 -0.02715 1.91010 A6 1.89062 0.00032 0.00000 0.02947 0.03015 1.92077 A7 2.03449 0.00000 0.00000 -0.01098 -0.01025 2.02425 A8 2.08763 0.00032 0.00000 0.00209 0.00281 2.09044 A9 2.16102 -0.00032 0.00000 0.00875 0.00721 2.16823 A10 2.08873 -0.00012 0.00000 0.00982 0.00580 2.09453 A11 2.12052 0.00045 0.00000 0.00541 0.00130 2.12182 A12 2.05681 0.00015 0.00000 0.01360 0.00959 2.06640 A13 1.96932 -0.00016 0.00000 -0.02518 -0.02589 1.94343 A14 1.86838 0.00034 0.00000 0.02836 0.02855 1.89692 A15 1.93947 0.00003 0.00000 -0.01676 -0.01670 1.92278 A16 1.83564 0.00043 0.00000 0.01065 0.01091 1.84655 A17 1.95073 -0.00051 0.00000 -0.00565 -0.00644 1.94429 A18 1.89391 -0.00006 0.00000 0.01375 0.01369 1.90759 A19 1.89174 -0.00007 0.00000 0.00624 0.00655 1.89830 A20 1.94240 -0.00041 0.00000 -0.01847 -0.01828 1.92412 A21 1.93615 0.00052 0.00000 0.01841 0.01699 1.95314 A22 1.85170 0.00049 0.00000 0.01072 0.01067 1.86236 A23 1.90551 0.00033 0.00000 0.01039 0.01056 1.91607 A24 1.93364 -0.00084 0.00000 -0.02641 -0.02600 1.90764 A25 1.92697 0.00012 0.00000 0.00024 0.00025 1.92722 A26 1.91063 -0.00021 0.00000 -0.00433 -0.00471 1.90592 A27 1.92685 -0.00028 0.00000 0.00473 0.00492 1.93176 A28 1.87883 0.00055 0.00000 0.02669 0.02686 1.90569 A29 1.94434 0.00011 0.00000 -0.01209 -0.01223 1.93210 A30 1.87464 -0.00030 0.00000 -0.01508 -0.01499 1.85965 D1 0.72889 0.00187 0.00000 0.22424 0.22434 0.95323 D2 -2.42276 0.00149 0.00000 0.20917 0.20928 -2.21348 D3 -1.25823 0.00158 0.00000 0.22436 0.22407 -1.03416 D4 1.87331 0.00121 0.00000 0.20928 0.20901 2.08232 D5 2.91855 0.00133 0.00000 0.17690 0.17672 3.09527 D6 -0.23309 0.00096 0.00000 0.16183 0.16166 -0.07143 D7 2.73255 0.00080 0.00000 -0.06157 -0.06151 2.67105 D8 -1.52079 0.00113 0.00000 -0.05524 -0.05505 -1.57584 D9 0.64069 0.00013 0.00000 -0.08937 -0.08950 0.55119 D10 -1.37093 0.00038 0.00000 -0.10456 -0.10465 -1.47557 D11 0.65892 0.00071 0.00000 -0.09824 -0.09819 0.56073 D12 2.82040 -0.00029 0.00000 -0.13237 -0.13264 2.68775 D13 0.62713 0.00068 0.00000 -0.09706 -0.09707 0.53006 D14 2.65698 0.00100 0.00000 -0.09074 -0.09061 2.56637 D15 -1.46473 0.00001 0.00000 -0.12487 -0.12506 -1.58979 D16 -0.03194 0.00034 0.00000 0.01820 0.01800 -0.01394 D17 -2.97143 -0.00247 0.00000 -0.15151 -0.15170 -3.12313 D18 3.11999 0.00073 0.00000 0.03378 0.03367 -3.12953 D19 0.18050 -0.00208 0.00000 -0.13593 -0.13603 0.04447 D20 -2.73879 0.00255 0.00000 0.08402 0.08389 -2.65490 D21 1.53331 0.00190 0.00000 0.06736 0.06768 1.60100 D22 -0.53191 0.00176 0.00000 0.04295 0.04330 -0.48861 D23 0.60135 -0.00019 0.00000 -0.08230 -0.08276 0.51860 D24 -1.40973 -0.00083 0.00000 -0.09896 -0.09896 -1.50870 D25 2.80823 -0.00097 0.00000 -0.12337 -0.12335 2.68488 D26 0.93777 -0.00092 0.00000 0.01569 0.01591 0.95369 D27 -1.12759 -0.00154 0.00000 -0.01450 -0.01431 -1.14190 D28 3.09545 -0.00088 0.00000 0.00375 0.00392 3.09937 D29 -3.12832 -0.00151 0.00000 -0.03557 -0.03539 3.11948 D30 1.08951 -0.00213 0.00000 -0.06576 -0.06562 1.02389 D31 -0.97064 -0.00147 0.00000 -0.04751 -0.04738 -1.01802 D32 -1.11197 -0.00131 0.00000 -0.01753 -0.01747 -1.12944 D33 3.10585 -0.00193 0.00000 -0.04772 -0.04770 3.05816 D34 1.04570 -0.00127 0.00000 -0.02947 -0.02946 1.01625 D35 -1.00670 -0.00057 0.00000 0.00203 0.00254 -1.00415 D36 1.07801 -0.00042 0.00000 0.01311 0.01356 1.09157 D37 3.12897 -0.00038 0.00000 0.00424 0.00458 3.13355 D38 -3.09032 -0.00101 0.00000 -0.02359 -0.02341 -3.11373 D39 -1.00561 -0.00086 0.00000 -0.01250 -0.01240 -1.01801 D40 1.04534 -0.00082 0.00000 -0.02137 -0.02138 1.02397 D41 1.15978 -0.00132 0.00000 -0.02757 -0.02748 1.13231 D42 -3.03869 -0.00117 0.00000 -0.01648 -0.01646 -3.05515 D43 -0.98774 -0.00113 0.00000 -0.02535 -0.02544 -1.01318 Item Value Threshold Converged? Maximum Force 0.003832 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.278210 0.001800 NO RMS Displacement 0.061323 0.001200 NO Predicted change in Energy=-2.261721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.681184 1.142577 1.299231 2 6 0 -0.614846 1.469800 -0.470351 3 6 0 0.167899 0.611559 0.497663 4 1 0 0.052843 2.239321 -0.883124 5 1 0 -1.380282 2.027852 0.091757 6 6 0 0.234486 -0.720564 0.435970 7 1 0 0.810926 -1.271991 1.177338 8 6 0 -0.442237 -1.496711 -0.671606 9 1 0 -0.716372 -2.506760 -0.341801 10 1 0 0.276413 -1.634883 -1.496135 11 6 0 -1.266422 0.694716 -1.614828 12 1 0 -2.151457 1.245485 -1.954908 13 1 0 -0.582673 0.636183 -2.471628 14 6 0 -1.668749 -0.722487 -1.189805 15 1 0 -2.420976 -0.660160 -0.390750 16 1 0 -2.141431 -1.257927 -2.023063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.217699 0.000000 3 C 1.089932 1.512058 0.000000 4 H 2.521970 1.099251 2.137620 0.000000 5 H 2.547812 1.101490 2.137174 1.746127 0.000000 6 C 2.101440 2.518030 1.335212 3.245600 3.206204 7 H 2.421121 3.502160 2.103141 4.141196 4.107170 8 C 3.480246 2.978336 2.486817 3.774623 3.726285 9 H 4.238373 3.979933 3.348216 4.838389 4.603418 10 H 3.961338 3.389047 3.005580 3.928769 4.322230 11 C 3.533481 1.528115 2.554763 2.159086 2.168559 12 H 4.315538 2.148348 3.434586 2.644876 2.322853 13 H 4.009133 2.168194 3.062786 2.344627 3.023883 14 C 3.898198 2.536622 2.828517 3.439511 3.047947 15 H 3.966017 2.793774 3.018082 3.843072 2.922544 16 H 4.976666 3.490254 3.896414 4.283111 3.980974 6 7 8 9 10 6 C 0.000000 7 H 1.089028 0.000000 8 C 1.512311 2.244886 0.000000 9 H 2.167846 2.482958 1.097324 0.000000 10 H 2.137936 2.750428 1.102451 1.754503 0.000000 11 C 2.908868 3.997437 2.524144 3.488926 2.796688 12 H 3.908244 4.992431 3.476771 4.329079 3.794937 13 H 3.310988 4.347207 2.794466 3.798965 2.616746 14 C 2.503089 3.471903 1.540223 2.193118 2.170245 15 H 2.781833 3.643958 2.166589 2.513565 3.073740 16 H 3.461298 4.354214 2.184197 2.533184 2.503142 11 12 13 14 15 11 C 0.000000 12 H 1.096489 0.000000 13 H 1.097745 1.760492 0.000000 14 C 1.533290 2.165942 2.160698 0.000000 15 H 2.160336 2.480063 3.064297 1.099191 0.000000 16 H 2.178327 2.504359 2.493710 1.097471 1.760658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.718214 -2.433714 -0.214264 2 6 0 -1.452252 -0.350287 -0.017519 3 6 0 -0.373984 -1.408589 -0.077968 4 1 0 -2.173730 -0.622356 0.765935 5 1 0 -2.027048 -0.377740 -0.956740 6 6 0 0.934398 -1.152896 -0.003473 7 1 0 1.653178 -1.968649 -0.065794 8 6 0 1.456040 0.250643 0.208779 9 1 0 2.455304 0.375633 -0.227076 10 1 0 1.576945 0.422616 1.291001 11 6 0 -0.933256 1.064103 0.237982 12 1 0 -1.638688 1.782477 -0.196289 13 1 0 -0.899574 1.267350 1.316221 14 6 0 0.461349 1.278800 -0.361984 15 1 0 0.406956 1.161756 -1.453571 16 1 0 0.811097 2.301983 -0.174325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7037839 4.5460746 2.5469417 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3121496223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003367 -0.002689 0.007053 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.646090894 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000167490 -0.000248737 0.000376182 2 6 0.005354146 0.004190943 0.005540641 3 6 -0.001603974 0.002400055 0.001633273 4 1 -0.000274085 0.001392146 0.000567961 5 1 0.000410451 -0.000516149 0.000819540 6 6 0.001419377 -0.000862115 -0.003420128 7 1 0.000483956 -0.000044523 -0.000480408 8 6 -0.001174449 0.001824970 0.000292771 9 1 -0.001119281 0.000810560 0.001197857 10 1 -0.001089390 -0.001654259 -0.000299403 11 6 -0.005025397 -0.002963801 -0.003306760 12 1 0.000209486 -0.000130876 -0.002496688 13 1 0.000649546 -0.000778906 0.000217241 14 6 0.000411966 -0.003114790 -0.000343933 15 1 0.000659741 -0.000752521 0.000287755 16 1 0.000855397 0.000448003 -0.000585902 ------------------------------------------------------------------- Cartesian Forces: Max 0.005540641 RMS 0.001954551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009718292 RMS 0.001265212 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00075 0.00341 0.00824 0.01546 0.02031 Eigenvalues --- 0.03060 0.03136 0.04155 0.04524 0.04850 Eigenvalues --- 0.05108 0.05740 0.06153 0.07303 0.08016 Eigenvalues --- 0.08477 0.08979 0.09808 0.09941 0.11247 Eigenvalues --- 0.12306 0.15983 0.16014 0.18572 0.18994 Eigenvalues --- 0.21646 0.22372 0.23492 0.26216 0.36013 Eigenvalues --- 0.36015 0.36164 0.36201 0.36254 0.36266 Eigenvalues --- 0.37231 0.37238 0.37271 0.37303 0.39071 Eigenvalues --- 0.42545 0.477931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D8 D24 D23 D14 D7 1 0.23022 0.22377 0.21491 0.21295 0.21062 D21 D20 D9 D11 D13 1 0.20884 0.19998 0.19677 0.19469 0.19335 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00554 -0.00025 0.00289 -0.00075 2 R2 0.03607 0.00058 0.00033 0.00341 3 R3 -0.00647 -0.00070 -0.00229 0.00824 4 R4 -0.00657 0.00044 0.00091 0.01546 5 R5 -0.10468 -0.00454 0.00015 0.02031 6 R6 -0.01168 -0.00351 -0.00028 0.03060 7 R7 -0.00542 -0.00043 -0.00014 0.03136 8 R8 0.03582 0.00258 -0.00114 0.04155 9 R9 -0.00600 0.00178 -0.00036 0.04524 10 R10 -0.00690 0.00038 0.00072 0.04850 11 R11 -0.11457 -0.05430 0.00040 0.05108 12 R12 -0.00361 -0.00114 0.00027 0.05740 13 R13 -0.00378 0.00121 0.00018 0.06153 14 R14 -0.00600 -0.01149 0.00011 0.07303 15 R15 -0.00398 0.00133 -0.00069 0.08016 16 R16 -0.00374 -0.00082 0.00003 0.08477 17 A1 -0.02731 -0.01083 -0.00010 0.08979 18 A2 -0.02471 0.02340 -0.00073 0.09808 19 A3 -0.00570 -0.03511 -0.00063 0.09941 20 A4 -0.01958 0.00591 0.00107 0.11247 21 A5 0.07302 0.00444 0.00015 0.12306 22 A6 0.00221 0.01544 -0.00048 0.15983 23 A7 0.01206 0.00973 0.00052 0.16014 24 A8 0.01191 -0.00211 0.00069 0.18572 25 A9 -0.02430 -0.00657 0.00019 0.18994 26 A10 0.00820 -0.00793 0.00682 0.21646 27 A11 -0.01333 0.02199 0.00798 0.22372 28 A12 0.00545 -0.01447 -0.00012 0.23492 29 A13 -0.02518 -0.02050 0.00230 0.26216 30 A14 -0.02232 0.00861 -0.00011 0.36013 31 A15 -0.00502 0.01097 -0.00002 0.36015 32 A16 -0.02206 -0.00196 0.00067 0.36164 33 A17 0.02043 -0.02876 -0.00052 0.36201 34 A18 0.05439 0.03321 0.00009 0.36254 35 A19 0.06287 0.02856 -0.00015 0.36266 36 A20 0.01743 -0.00549 0.00054 0.37231 37 A21 -0.01577 -0.02866 0.00061 0.37238 38 A22 -0.03118 0.00501 -0.00009 0.37271 39 A23 -0.01540 0.01028 -0.00032 0.37303 40 A24 -0.01848 -0.00782 -0.00046 0.39071 41 A25 -0.00642 0.00058 0.00039 0.42545 42 A26 0.17403 -0.01496 0.00214 0.47793 43 A27 -0.10544 0.01126 0.000001000.00000 44 A28 0.14556 -0.02245 0.000001000.00000 45 A29 0.07675 0.01991 0.000001000.00000 46 A30 -0.28676 0.00471 0.000001000.00000 47 D1 -0.20040 -0.14703 0.000001000.00000 48 D2 -0.21531 -0.09804 0.000001000.00000 49 D3 -0.15015 -0.16060 0.000001000.00000 50 D4 -0.16506 -0.11161 0.000001000.00000 51 D5 -0.13012 -0.17393 0.000001000.00000 52 D6 -0.14503 -0.12494 0.000001000.00000 53 D7 0.14214 0.21062 0.000001000.00000 54 D8 0.15106 0.23022 0.000001000.00000 55 D9 0.12893 0.19677 0.000001000.00000 56 D10 0.15800 0.17509 0.000001000.00000 57 D11 0.16691 0.19469 0.000001000.00000 58 D12 0.14479 0.16124 0.000001000.00000 59 D13 0.17705 0.19335 0.000001000.00000 60 D14 0.18596 0.21295 0.000001000.00000 61 D15 0.16384 0.17950 0.000001000.00000 62 D16 0.07964 -0.03029 0.000001000.00000 63 D17 0.06794 -0.01501 0.000001000.00000 64 D18 0.09510 -0.08118 0.000001000.00000 65 D19 0.08341 -0.06590 0.000001000.00000 66 D20 -0.03378 0.19998 0.000001000.00000 67 D21 0.02077 0.20884 0.000001000.00000 68 D22 -0.02896 0.15637 0.000001000.00000 69 D23 -0.04535 0.21491 0.000001000.00000 70 D24 0.00920 0.22377 0.000001000.00000 71 D25 -0.04053 0.17130 0.000001000.00000 72 D26 0.03039 -0.06387 0.000001000.00000 73 D27 -0.25508 -0.02710 0.000001000.00000 74 D28 0.05096 -0.03041 0.000001000.00000 75 D29 0.00885 -0.10271 0.000001000.00000 76 D30 -0.27662 -0.06594 0.000001000.00000 77 D31 0.02943 -0.06925 0.000001000.00000 78 D32 0.02720 -0.10164 0.000001000.00000 79 D33 -0.25828 -0.06487 0.000001000.00000 80 D34 0.04777 -0.06818 0.000001000.00000 81 D35 -0.10033 -0.12216 0.000001000.00000 82 D36 0.20224 -0.15443 0.000001000.00000 83 D37 -0.01466 -0.15059 0.000001000.00000 84 D38 -0.15885 -0.14638 0.000001000.00000 85 D39 0.14372 -0.17865 0.000001000.00000 86 D40 -0.07318 -0.17481 0.000001000.00000 87 D41 -0.10168 -0.15380 0.000001000.00000 88 D42 0.20088 -0.18606 0.000001000.00000 89 D43 -0.01601 -0.18222 0.000001000.00000 RFO step: Lambda0=2.535208344D-03 Lambda=-1.24159370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09982188 RMS(Int)= 0.00530777 Iteration 2 RMS(Cart)= 0.00649757 RMS(Int)= 0.00126553 Iteration 3 RMS(Cart)= 0.00002047 RMS(Int)= 0.00126537 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05967 0.00008 0.00000 0.00061 0.00061 2.06029 R2 2.85738 -0.00089 0.00000 -0.00617 -0.00664 2.85073 R3 2.07728 0.00059 0.00000 0.00240 0.00240 2.07968 R4 2.08151 -0.00012 0.00000 -0.00172 -0.00172 2.07980 R5 2.88772 0.00972 0.00000 0.04984 0.04870 2.93641 R6 2.52318 0.00187 0.00000 0.00518 0.00572 2.52890 R7 2.05797 -0.00005 0.00000 0.00009 0.00009 2.05805 R8 2.85785 -0.00029 0.00000 -0.00401 -0.00295 2.85490 R9 2.07364 -0.00011 0.00000 -0.00149 -0.00149 2.07216 R10 2.08333 -0.00027 0.00000 -0.00129 -0.00129 2.08204 R11 2.91060 -0.00292 0.00000 0.02816 0.02895 2.93955 R12 2.07206 0.00054 0.00000 0.00136 0.00136 2.07342 R13 2.07444 0.00028 0.00000 -0.00020 -0.00020 2.07424 R14 2.89750 0.00131 0.00000 0.01274 0.01205 2.90954 R15 2.07717 -0.00029 0.00000 -0.00183 -0.00183 2.07534 R16 2.07392 -0.00014 0.00000 -0.00022 -0.00022 2.07369 A1 1.90002 0.00032 0.00000 0.00923 0.01121 1.91122 A2 1.89715 0.00003 0.00000 -0.01610 -0.01447 1.88269 A3 1.99578 -0.00165 0.00000 0.01845 0.01267 2.00846 A4 1.83284 -0.00056 0.00000 -0.00702 -0.00773 1.82510 A5 1.91010 0.00108 0.00000 -0.00332 -0.00211 1.90799 A6 1.92077 0.00085 0.00000 -0.00331 -0.00140 1.91937 A7 2.02425 0.00067 0.00000 -0.00544 -0.00372 2.02052 A8 2.09044 0.00004 0.00000 0.00022 0.00189 2.09233 A9 2.16823 -0.00071 0.00000 0.00466 0.00098 2.16921 A10 2.09453 -0.00082 0.00000 0.00132 0.00172 2.09626 A11 2.12182 0.00196 0.00000 -0.00317 -0.00580 2.11602 A12 2.06640 -0.00112 0.00000 0.00365 0.00403 2.07043 A13 1.94343 -0.00030 0.00000 0.00306 0.00382 1.94726 A14 1.89692 0.00032 0.00000 0.01151 0.01123 1.90815 A15 1.92278 0.00103 0.00000 -0.00208 -0.00324 1.91954 A16 1.84655 0.00022 0.00000 0.00087 0.00075 1.84730 A17 1.94429 -0.00058 0.00000 0.01317 0.01334 1.95763 A18 1.90759 -0.00072 0.00000 -0.02714 -0.02663 1.88097 A19 1.89830 0.00099 0.00000 -0.01053 -0.00877 1.88952 A20 1.92412 -0.00017 0.00000 -0.00774 -0.00637 1.91775 A21 1.95314 -0.00002 0.00000 0.03547 0.02979 1.98292 A22 1.86236 -0.00038 0.00000 -0.01203 -0.01301 1.84936 A23 1.91607 -0.00022 0.00000 -0.00586 -0.00396 1.91211 A24 1.90764 -0.00022 0.00000 -0.00168 -0.00026 1.90737 A25 1.92722 -0.00011 0.00000 0.00377 0.00098 1.92819 A26 1.90592 -0.00023 0.00000 0.00403 0.00449 1.91041 A27 1.93176 -0.00025 0.00000 -0.01243 -0.01165 1.92012 A28 1.90569 -0.00007 0.00000 0.02097 0.02125 1.92693 A29 1.93210 0.00033 0.00000 -0.02010 -0.01892 1.91319 A30 1.85965 0.00033 0.00000 0.00460 0.00434 1.86399 D1 0.95323 -0.00046 0.00000 0.17880 0.17904 1.13227 D2 -2.21348 -0.00030 0.00000 0.15288 0.15305 -2.06043 D3 -1.03416 0.00002 0.00000 0.19069 0.18997 -0.84419 D4 2.08232 0.00018 0.00000 0.16477 0.16398 2.24630 D5 3.09527 0.00005 0.00000 0.19434 0.19406 -2.99386 D6 -0.07143 0.00021 0.00000 0.16842 0.16806 0.09663 D7 2.67105 0.00038 0.00000 -0.19438 -0.19500 2.47605 D8 -1.57584 0.00040 0.00000 -0.21942 -0.21909 -1.79493 D9 0.55119 0.00000 0.00000 -0.20273 -0.20329 0.34790 D10 -1.47557 0.00047 0.00000 -0.17184 -0.17279 -1.64836 D11 0.56073 0.00049 0.00000 -0.19688 -0.19688 0.36384 D12 2.68775 0.00008 0.00000 -0.18019 -0.18108 2.50667 D13 0.53006 0.00088 0.00000 -0.18401 -0.18402 0.34604 D14 2.56637 0.00090 0.00000 -0.20905 -0.20812 2.35825 D15 -1.58979 0.00049 0.00000 -0.19236 -0.19231 -1.78211 D16 -0.01394 -0.00015 0.00000 0.02599 0.02558 0.01164 D17 -3.12313 -0.00091 0.00000 -0.04024 -0.04062 3.11943 D18 -3.12953 -0.00033 0.00000 0.05291 0.05265 -3.07688 D19 0.04447 -0.00108 0.00000 -0.01332 -0.01355 0.03092 D20 -2.65490 0.00115 0.00000 -0.10522 -0.10531 -2.76020 D21 1.60100 0.00086 0.00000 -0.11493 -0.11530 1.48570 D22 -0.48861 0.00093 0.00000 -0.08761 -0.08771 -0.57632 D23 0.51860 0.00040 0.00000 -0.17038 -0.17051 0.34808 D24 -1.50870 0.00011 0.00000 -0.18009 -0.18050 -1.68920 D25 2.68488 0.00018 0.00000 -0.15277 -0.15292 2.53196 D26 0.95369 -0.00069 0.00000 0.02990 0.02882 0.98251 D27 -1.14190 -0.00040 0.00000 -0.00083 -0.00105 -1.14295 D28 3.09937 -0.00052 0.00000 -0.00160 -0.00220 3.09717 D29 3.11948 -0.00075 0.00000 0.04167 0.04095 -3.12275 D30 1.02389 -0.00045 0.00000 0.01094 0.01109 1.03497 D31 -1.01802 -0.00058 0.00000 0.01017 0.00993 -1.00809 D32 -1.12944 -0.00126 0.00000 0.03383 0.03321 -1.09623 D33 3.05816 -0.00097 0.00000 0.00309 0.00334 3.06150 D34 1.01625 -0.00109 0.00000 0.00233 0.00218 1.01843 D35 -1.00415 0.00028 0.00000 0.12261 0.12324 -0.88091 D36 1.09157 -0.00011 0.00000 0.14316 0.14319 1.23476 D37 3.13355 0.00044 0.00000 0.14965 0.14995 -2.99969 D38 -3.11373 -0.00081 0.00000 0.11653 0.11726 -2.99647 D39 -1.01801 -0.00120 0.00000 0.13707 0.13721 -0.88079 D40 1.02397 -0.00064 0.00000 0.14356 0.14398 1.16794 D41 1.13231 -0.00009 0.00000 0.13538 0.13531 1.26761 D42 -3.05515 -0.00049 0.00000 0.15593 0.15526 -2.89989 D43 -1.01318 0.00007 0.00000 0.16242 0.16202 -0.85116 Item Value Threshold Converged? Maximum Force 0.009718 0.000450 NO RMS Force 0.001265 0.000300 NO Maximum Displacement 0.325934 0.001800 NO RMS Displacement 0.100042 0.001200 NO Predicted change in Energy= 1.582652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.589881 1.141516 1.369285 2 6 0 -0.539777 1.474218 -0.503548 3 6 0 0.155918 0.612326 0.520585 4 1 0 0.194890 2.135621 -0.987237 5 1 0 -1.216001 2.156987 0.032950 6 6 0 0.212783 -0.723671 0.468058 7 1 0 0.681895 -1.282696 1.276456 8 6 0 -0.403316 -1.489589 -0.679181 9 1 0 -0.614269 -2.529466 -0.402504 10 1 0 0.316110 -1.539985 -1.512117 11 6 0 -1.326994 0.695827 -1.593938 12 1 0 -2.250547 1.247128 -1.810688 13 1 0 -0.755150 0.684779 -2.530788 14 6 0 -1.672039 -0.749769 -1.191745 15 1 0 -2.440948 -0.755904 -0.407630 16 1 0 -2.094130 -1.281314 -2.053998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.212312 0.000000 3 C 1.090256 1.508542 0.000000 4 H 2.587945 1.100520 2.143706 0.000000 5 H 2.465396 1.100582 2.122716 1.741221 0.000000 6 C 2.105549 2.518150 1.338237 3.208388 3.244831 7 H 2.427733 3.501639 2.106917 4.128725 4.120646 8 C 3.479277 2.972141 2.483994 3.687126 3.803301 9 H 4.250332 4.005652 3.363947 4.770712 4.744949 10 H 3.945615 3.291683 2.964790 3.714872 4.289778 11 C 3.557210 1.553883 2.584030 2.181106 2.189537 12 H 4.265139 2.164929 3.410114 2.729038 2.301549 13 H 4.150697 2.186161 3.185305 2.321652 2.992078 14 C 3.905396 2.588774 2.851106 3.442778 3.187017 15 H 3.992938 2.932080 3.078530 3.955313 3.190539 16 H 4.979246 3.523190 3.908589 4.248886 4.116840 6 7 8 9 10 6 C 0.000000 7 H 1.089074 0.000000 8 C 1.510750 2.246108 0.000000 9 H 2.168592 2.460362 1.096538 0.000000 10 H 2.144327 2.824205 1.101769 1.753830 0.000000 11 C 2.938999 4.023599 2.542835 3.511412 2.775850 12 H 3.891622 4.952744 3.490299 4.350063 3.800640 13 H 3.451622 4.520084 2.877518 3.857565 2.671116 14 C 2.511609 3.452105 1.555543 2.215650 2.163288 15 H 2.794665 3.586893 2.182654 2.546038 3.071814 16 H 3.463175 4.335693 2.189144 2.544663 2.483908 11 12 13 14 15 11 C 0.000000 12 H 1.097206 0.000000 13 H 1.097640 1.752424 0.000000 14 C 1.539664 2.169184 2.166021 0.000000 15 H 2.180767 2.452949 3.070062 1.098224 0.000000 16 H 2.170078 2.544933 2.426049 1.097352 1.762631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.783099 -2.404775 -0.322287 2 6 0 -1.463460 -0.332552 0.048287 3 6 0 -0.412139 -1.404590 -0.097171 4 1 0 -2.094917 -0.553310 0.922170 5 1 0 -2.145182 -0.409090 -0.812339 6 6 0 0.905588 -1.183175 -0.023341 7 1 0 1.607048 -1.997665 -0.198395 8 6 0 1.453717 0.196127 0.258518 9 1 0 2.490355 0.295856 -0.084750 10 1 0 1.480087 0.362585 1.347320 11 6 0 -0.914743 1.116654 0.163466 12 1 0 -1.585829 1.783560 -0.392179 13 1 0 -0.955989 1.449398 1.208642 14 6 0 0.522849 1.275558 -0.364401 15 1 0 0.540880 1.186715 -1.458877 16 1 0 0.895769 2.278595 -0.121448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6237543 4.5209439 2.5170238 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2004151796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.003024 0.004571 0.014022 Ang= 1.73 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.643747785 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000724932 -0.000527211 -0.000231521 2 6 -0.000409660 0.000425878 -0.000080249 3 6 -0.001545130 -0.001869991 0.001917353 4 1 -0.000143389 0.000051377 0.000378152 5 1 -0.000135673 -0.000532583 0.000173620 6 6 -0.001266244 0.002293680 -0.001327456 7 1 0.001861097 0.000324064 -0.001254194 8 6 -0.004624958 0.005693316 -0.003945887 9 1 -0.002396270 0.001088744 0.001074571 10 1 0.000250691 -0.001982877 0.000259440 11 6 -0.001371033 0.000578094 0.002482469 12 1 0.000113230 -0.000821630 -0.001762647 13 1 0.001236921 -0.001504662 0.000959843 14 6 0.006565224 -0.003806500 0.000682879 15 1 0.001374481 0.000304398 0.000664613 16 1 -0.000234221 0.000285902 0.000009014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006565224 RMS 0.001958225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008871725 RMS 0.001187838 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00313 0.00159 0.00551 0.01448 0.02021 Eigenvalues --- 0.02996 0.03061 0.04049 0.04535 0.04878 Eigenvalues --- 0.05055 0.05694 0.06221 0.07415 0.08283 Eigenvalues --- 0.08616 0.08971 0.09944 0.10082 0.11273 Eigenvalues --- 0.12452 0.15973 0.16007 0.18974 0.19323 Eigenvalues --- 0.21743 0.22735 0.23695 0.26684 0.36013 Eigenvalues --- 0.36015 0.36163 0.36201 0.36254 0.36271 Eigenvalues --- 0.37231 0.37237 0.37271 0.37308 0.39041 Eigenvalues --- 0.42428 0.478311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 D2 D18 D19 D6 1 0.30910 0.30902 -0.24238 -0.23102 0.22715 D12 D10 D11 D23 D15 1 -0.21771 -0.21371 -0.21231 0.20522 -0.20505 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00493 0.00033 0.00215 -0.00313 2 R2 0.03918 -0.00463 0.00424 0.00159 3 R3 -0.00544 0.00354 -0.00043 0.00551 4 R4 -0.00522 -0.00561 -0.00020 0.01448 5 R5 -0.11694 0.04989 0.00035 0.02021 6 R6 -0.01645 -0.00536 -0.00004 0.02996 7 R7 -0.00483 -0.00122 0.00091 0.03061 8 R8 0.03532 0.01194 -0.00083 0.04049 9 R9 -0.00487 -0.00123 -0.00019 0.04535 10 R10 -0.00555 -0.00145 -0.00043 0.04878 11 R11 -0.12934 -0.04905 0.00020 0.05055 12 R12 -0.00236 -0.00233 0.00023 0.05694 13 R13 -0.00240 -0.00134 -0.00011 0.06221 14 R14 -0.00751 -0.01895 -0.00057 0.07415 15 R15 -0.00245 0.00175 0.00179 0.08283 16 R16 -0.00237 -0.00381 0.00025 0.08616 17 A1 -0.03800 -0.05384 -0.00001 0.08971 18 A2 -0.02638 0.05451 0.00022 0.09944 19 A3 0.00224 -0.02294 -0.00086 0.10082 20 A4 -0.02343 -0.00133 0.00022 0.11273 21 A5 0.08086 -0.01664 0.00007 0.12452 22 A6 0.00043 0.04287 -0.00097 0.15973 23 A7 0.00799 0.00077 -0.00006 0.16007 24 A8 0.00990 0.00847 0.00000 0.18974 25 A9 -0.01841 -0.00309 0.00024 0.19323 26 A10 0.00774 -0.00107 0.00132 0.21743 27 A11 -0.01328 0.01487 0.00324 0.22735 28 A12 0.00535 -0.01347 -0.00152 0.23695 29 A13 -0.02600 -0.03189 -0.00807 0.26684 30 A14 -0.02814 0.03294 -0.00015 0.36013 31 A15 -0.00290 -0.00700 -0.00031 0.36015 32 A16 -0.02642 0.00742 -0.00029 0.36163 33 A17 0.01835 -0.04212 -0.00016 0.36201 34 A18 0.06652 0.04642 -0.00036 0.36254 35 A19 0.06963 0.02409 -0.00044 0.36271 36 A20 0.01938 -0.01119 -0.00023 0.37231 37 A21 -0.01300 0.00055 -0.00008 0.37237 38 A22 -0.03506 -0.00503 0.00026 0.37271 39 A23 -0.02284 -0.01076 -0.00084 0.37308 40 A24 -0.01929 0.00203 -0.00109 0.39041 41 A25 -0.00200 0.01723 -0.00206 0.42428 42 A26 0.16435 -0.05771 -0.00299 0.47831 43 A27 -0.08798 0.02707 0.000001000.00000 44 A28 0.11925 -0.03214 0.000001000.00000 45 A29 0.06173 0.03056 0.000001000.00000 46 A30 -0.26327 0.01482 0.000001000.00000 47 D1 -0.22230 0.16851 0.000001000.00000 48 D2 -0.23380 0.30902 0.000001000.00000 49 D3 -0.16185 0.16859 0.000001000.00000 50 D4 -0.17335 0.30910 0.000001000.00000 51 D5 -0.14365 0.08664 0.000001000.00000 52 D6 -0.15515 0.22715 0.000001000.00000 53 D7 0.15925 -0.11229 0.000001000.00000 54 D8 0.16658 -0.11089 0.000001000.00000 55 D9 0.14680 -0.11629 0.000001000.00000 56 D10 0.17489 -0.21371 0.000001000.00000 57 D11 0.18223 -0.21231 0.000001000.00000 58 D12 0.16244 -0.21771 0.000001000.00000 59 D13 0.19209 -0.20106 0.000001000.00000 60 D14 0.19943 -0.19966 0.000001000.00000 61 D15 0.17964 -0.20505 0.000001000.00000 62 D16 0.06933 -0.09666 0.000001000.00000 63 D17 0.06274 -0.08531 0.000001000.00000 64 D18 0.08137 -0.24238 0.000001000.00000 65 D19 0.07478 -0.23102 0.000001000.00000 66 D20 -0.01514 0.19380 0.000001000.00000 67 D21 0.05010 0.18316 0.000001000.00000 68 D22 -0.01231 0.11101 0.000001000.00000 69 D23 -0.02158 0.20522 0.000001000.00000 70 D24 0.04366 0.19458 0.000001000.00000 71 D25 -0.01875 0.12243 0.000001000.00000 72 D26 0.02951 0.00079 0.000001000.00000 73 D27 -0.22621 0.06775 0.000001000.00000 74 D28 0.04763 0.06801 0.000001000.00000 75 D29 0.00683 -0.07651 0.000001000.00000 76 D30 -0.24890 -0.00955 0.000001000.00000 77 D31 0.02494 -0.00928 0.000001000.00000 78 D32 0.02557 -0.06258 0.000001000.00000 79 D33 -0.23015 0.00438 0.000001000.00000 80 D34 0.04369 0.00464 0.000001000.00000 81 D35 -0.11335 0.00577 0.000001000.00000 82 D36 0.17066 -0.07659 0.000001000.00000 83 D37 -0.04274 -0.05915 0.000001000.00000 84 D38 -0.17746 -0.01777 0.000001000.00000 85 D39 0.10654 -0.10012 0.000001000.00000 86 D40 -0.10685 -0.08268 0.000001000.00000 87 D41 -0.11179 -0.00686 0.000001000.00000 88 D42 0.17222 -0.08921 0.000001000.00000 89 D43 -0.04118 -0.07177 0.000001000.00000 RFO step: Lambda0=1.092774231D-03 Lambda=-3.79970083D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09714252 RMS(Int)= 0.01106431 Iteration 2 RMS(Cart)= 0.01043884 RMS(Int)= 0.00135271 Iteration 3 RMS(Cart)= 0.00010361 RMS(Int)= 0.00134885 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06029 -0.00015 0.00000 -0.00045 -0.00045 2.05983 R2 2.85073 -0.00037 0.00000 0.00188 0.00117 2.85190 R3 2.07968 -0.00023 0.00000 -0.00232 -0.00232 2.07736 R4 2.07980 -0.00016 0.00000 0.00269 0.00269 2.08249 R5 2.93641 0.00012 0.00000 -0.02409 -0.02515 2.91126 R6 2.52890 -0.00281 0.00000 -0.00292 -0.00265 2.52625 R7 2.05805 -0.00030 0.00000 0.00006 0.00006 2.05811 R8 2.85490 -0.00085 0.00000 -0.00456 -0.00351 2.85140 R9 2.07216 -0.00030 0.00000 0.00173 0.00173 2.07389 R10 2.08204 0.00006 0.00000 0.00103 0.00103 2.08307 R11 2.93955 -0.00887 0.00000 -0.02813 -0.02759 2.91196 R12 2.07342 -0.00016 0.00000 -0.00003 -0.00003 2.07339 R13 2.07424 -0.00016 0.00000 0.00139 0.00139 2.07563 R14 2.90954 -0.00196 0.00000 -0.00290 -0.00294 2.90660 R15 2.07534 -0.00048 0.00000 -0.00009 -0.00009 2.07525 R16 2.07369 -0.00006 0.00000 0.00086 0.00086 2.07456 A1 1.91122 0.00005 0.00000 0.01230 0.01433 1.92556 A2 1.88269 0.00035 0.00000 -0.00628 -0.00448 1.87821 A3 2.00846 -0.00098 0.00000 -0.00888 -0.01521 1.99324 A4 1.82510 -0.00005 0.00000 0.00473 0.00398 1.82908 A5 1.90799 0.00024 0.00000 0.00875 0.01095 1.91894 A6 1.91937 0.00049 0.00000 -0.00949 -0.00825 1.91112 A7 2.02052 0.00128 0.00000 0.00644 0.00858 2.02911 A8 2.09233 0.00002 0.00000 -0.00826 -0.00603 2.08630 A9 2.16921 -0.00128 0.00000 0.00079 -0.00382 2.16539 A10 2.09626 -0.00062 0.00000 -0.00822 -0.00686 2.08940 A11 2.11602 0.00101 0.00000 0.01764 0.01486 2.13088 A12 2.07043 -0.00039 0.00000 -0.00916 -0.00778 2.06265 A13 1.94726 -0.00005 0.00000 -0.00581 -0.00501 1.94224 A14 1.90815 -0.00002 0.00000 -0.00671 -0.00662 1.90154 A15 1.91954 0.00087 0.00000 0.01913 0.01743 1.93697 A16 1.84730 0.00030 0.00000 -0.00533 -0.00557 1.84173 A17 1.95763 -0.00144 0.00000 -0.00877 -0.00806 1.94957 A18 1.88097 0.00036 0.00000 0.00678 0.00703 1.88800 A19 1.88952 0.00054 0.00000 0.00831 0.01034 1.89986 A20 1.91775 0.00019 0.00000 0.00005 0.00106 1.91882 A21 1.98292 0.00033 0.00000 -0.01093 -0.01625 1.96667 A22 1.84936 0.00019 0.00000 0.00576 0.00497 1.85432 A23 1.91211 -0.00033 0.00000 0.00750 0.00908 1.92119 A24 1.90737 -0.00091 0.00000 -0.00928 -0.00771 1.89966 A25 1.92819 0.00036 0.00000 0.00197 -0.00043 1.92776 A26 1.91041 0.00002 0.00000 0.01208 0.01241 1.92282 A27 1.92012 -0.00048 0.00000 -0.00650 -0.00537 1.91474 A28 1.92693 -0.00067 0.00000 -0.00525 -0.00478 1.92215 A29 1.91319 0.00038 0.00000 -0.00141 -0.00048 1.91271 A30 1.86399 0.00039 0.00000 -0.00105 -0.00142 1.86257 D1 1.13227 -0.00043 0.00000 -0.19097 -0.19014 0.94213 D2 -2.06043 -0.00005 0.00000 -0.21463 -0.21390 -2.27432 D3 -0.84419 -0.00058 0.00000 -0.19941 -0.19970 -1.04389 D4 2.24630 -0.00019 0.00000 -0.22308 -0.22345 2.02285 D5 -2.99386 -0.00080 0.00000 -0.17609 -0.17551 3.11382 D6 0.09663 -0.00042 0.00000 -0.19976 -0.19926 -0.10263 D7 2.47605 0.00028 0.00000 0.21249 0.21206 2.68811 D8 -1.79493 0.00091 0.00000 0.22399 0.22440 -1.57053 D9 0.34790 0.00010 0.00000 0.20416 0.20389 0.55179 D10 -1.64836 -0.00019 0.00000 0.22925 0.22851 -1.41985 D11 0.36384 0.00044 0.00000 0.24075 0.24085 0.60469 D12 2.50667 -0.00037 0.00000 0.22092 0.22034 2.72702 D13 0.34604 0.00015 0.00000 0.23457 0.23479 0.58083 D14 2.35825 0.00077 0.00000 0.24608 0.24713 2.60538 D15 -1.78211 -0.00004 0.00000 0.22624 0.22662 -1.55549 D16 0.01164 -0.00021 0.00000 0.01300 0.01340 0.02503 D17 3.11943 -0.00029 0.00000 0.02202 0.02258 -3.14117 D18 -3.07688 -0.00064 0.00000 0.03717 0.03748 -3.03940 D19 0.03092 -0.00072 0.00000 0.04619 0.04666 0.07759 D20 -2.76020 0.00169 0.00000 0.08557 0.08570 -2.67450 D21 1.48570 0.00136 0.00000 0.09971 0.09946 1.58516 D22 -0.57632 0.00042 0.00000 0.08415 0.08448 -0.49184 D23 0.34808 0.00160 0.00000 0.09447 0.09476 0.44284 D24 -1.68920 0.00128 0.00000 0.10861 0.10851 -1.58068 D25 2.53196 0.00034 0.00000 0.09304 0.09354 2.62550 D26 0.98251 -0.00032 0.00000 -0.06299 -0.06376 0.91875 D27 -1.14295 0.00027 0.00000 -0.06567 -0.06571 -1.20866 D28 3.09717 0.00007 0.00000 -0.06773 -0.06815 3.02902 D29 -3.12275 -0.00079 0.00000 -0.06260 -0.06315 3.09728 D30 1.03497 -0.00020 0.00000 -0.06528 -0.06510 0.96987 D31 -1.00809 -0.00040 0.00000 -0.06734 -0.06754 -1.07563 D32 -1.09623 -0.00101 0.00000 -0.06981 -0.07014 -1.16638 D33 3.06150 -0.00042 0.00000 -0.07249 -0.07209 2.98940 D34 1.01843 -0.00062 0.00000 -0.07456 -0.07453 0.94390 D35 -0.88091 -0.00042 0.00000 -0.08916 -0.08811 -0.96902 D36 1.23476 -0.00061 0.00000 -0.07616 -0.07598 1.15878 D37 -2.99969 -0.00031 0.00000 -0.08140 -0.08082 -3.08051 D38 -2.99647 -0.00110 0.00000 -0.09785 -0.09683 -3.09330 D39 -0.88079 -0.00128 0.00000 -0.08485 -0.08470 -0.96549 D40 1.16794 -0.00098 0.00000 -0.09009 -0.08954 1.07840 D41 1.26761 -0.00063 0.00000 -0.10374 -0.10349 1.16413 D42 -2.89989 -0.00082 0.00000 -0.09074 -0.09136 -2.99125 D43 -0.85116 -0.00051 0.00000 -0.09598 -0.09620 -0.94736 Item Value Threshold Converged? Maximum Force 0.008872 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.309021 0.001800 NO RMS Displacement 0.102634 0.001200 NO Predicted change in Energy=-2.411803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.723111 1.145027 1.282874 2 6 0 -0.596702 1.479060 -0.468647 3 6 0 0.206542 0.621468 0.478399 4 1 0 0.031363 2.279396 -0.885108 5 1 0 -1.363479 2.002914 0.124687 6 6 0 0.244959 -0.713935 0.429888 7 1 0 0.771347 -1.267404 1.206249 8 6 0 -0.448681 -1.496859 -0.657610 9 1 0 -0.718692 -2.503366 -0.313460 10 1 0 0.254294 -1.649370 -1.492870 11 6 0 -1.274953 0.696068 -1.608938 12 1 0 -2.159838 1.251935 -1.943321 13 1 0 -0.602553 0.638668 -2.475549 14 6 0 -1.673227 -0.730417 -1.193863 15 1 0 -2.462139 -0.695627 -0.430714 16 1 0 -2.093046 -1.261548 -2.058058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.218402 0.000000 3 C 1.090017 1.509159 0.000000 4 H 2.542725 1.099292 2.153733 0.000000 5 H 2.535986 1.102005 2.120960 1.744051 0.000000 6 C 2.100465 2.514952 1.336835 3.276411 3.171985 7 H 2.414130 3.495696 2.101572 4.183436 4.052435 8 C 3.481111 2.985583 2.491414 3.813436 3.700980 9 H 4.235310 3.987315 3.353757 4.874852 4.573214 10 H 3.966510 3.400044 3.007472 3.981743 4.309624 11 C 3.543501 1.540573 2.560736 2.176538 2.172819 12 H 4.327950 2.160936 3.444121 2.641373 2.339832 13 H 4.017402 2.175763 3.062799 2.371358 3.033381 14 C 3.923513 2.562544 2.856149 3.472742 3.050511 15 H 4.058351 2.865407 3.111765 3.908297 2.966083 16 H 4.988404 3.503741 3.907361 4.292693 3.994165 6 7 8 9 10 6 C 0.000000 7 H 1.089104 0.000000 8 C 1.508894 2.239439 0.000000 9 H 2.164083 2.461165 1.097453 0.000000 10 H 2.138253 2.774614 1.102312 1.751291 0.000000 11 C 2.907757 3.995978 2.529165 3.496294 2.802347 12 H 3.908940 4.985850 3.483817 4.340004 3.801120 13 H 3.315023 4.367647 2.808746 3.815822 2.633432 14 C 2.513221 3.467684 1.540945 2.197634 2.156205 15 H 2.840661 3.669061 2.178868 2.514215 3.068682 16 H 3.457749 4.342865 2.172686 2.544521 2.445373 11 12 13 14 15 11 C 0.000000 12 H 1.097188 0.000000 13 H 1.098376 1.756274 0.000000 14 C 1.538106 2.174442 2.159504 0.000000 15 H 2.175876 2.484424 3.069161 1.098174 0.000000 16 H 2.168697 2.516987 2.450855 1.097807 1.762028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.014972 -2.335466 -0.204776 2 6 0 -1.490951 -0.176404 -0.022561 3 6 0 -0.553902 -1.358914 -0.056796 4 1 0 -2.279671 -0.335751 0.726421 5 1 0 -2.021804 -0.143546 -0.987719 6 6 0 0.778150 -1.260699 -0.000950 7 1 0 1.390935 -2.152187 -0.127016 8 6 0 1.476653 0.061249 0.202284 9 1 0 2.484397 0.050225 -0.232150 10 1 0 1.622772 0.226596 1.282285 11 6 0 -0.794114 1.174653 0.227299 12 1 0 -1.405456 1.974831 -0.208357 13 1 0 -0.745779 1.377414 1.305715 14 6 0 0.630026 1.223517 -0.351673 15 1 0 0.594030 1.176667 -1.448257 16 1 0 1.100378 2.180804 -0.091768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6663922 4.5411673 2.5271899 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8145815800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998789 -0.004730 -0.002058 0.048927 Ang= -5.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.646019580 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000124620 0.000018491 0.000075612 2 6 -0.000218174 0.001002832 0.001668680 3 6 -0.001935902 -0.000263053 0.002111882 4 1 0.000315086 -0.000073800 -0.000093176 5 1 0.000293606 0.000063084 0.000245449 6 6 -0.000384895 0.001005421 0.000195174 7 1 0.002663949 0.000030414 -0.001855510 8 6 -0.001233776 0.001345840 -0.002288841 9 1 -0.001686680 0.001175940 0.001097841 10 1 0.000080838 -0.001727403 0.000407005 11 6 -0.001193457 -0.000251992 -0.000145969 12 1 0.000176654 -0.000525214 -0.001308584 13 1 0.000975905 -0.000692014 0.000827534 14 6 0.001725188 -0.001481475 -0.002440547 15 1 0.001201138 0.000044623 0.001192582 16 1 -0.000654859 0.000328308 0.000310868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663949 RMS 0.001132579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528419 RMS 0.000640610 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 15 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00083 0.00298 0.00925 0.01316 0.02015 Eigenvalues --- 0.03025 0.03106 0.04114 0.04537 0.04881 Eigenvalues --- 0.05088 0.05766 0.06134 0.07369 0.08230 Eigenvalues --- 0.08568 0.09030 0.09896 0.09940 0.11329 Eigenvalues --- 0.12338 0.15948 0.16010 0.18691 0.19046 Eigenvalues --- 0.21896 0.23446 0.24278 0.26931 0.36014 Eigenvalues --- 0.36015 0.36164 0.36208 0.36254 0.36281 Eigenvalues --- 0.37231 0.37237 0.37274 0.37312 0.39154 Eigenvalues --- 0.42626 0.478771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D11 D13 D15 D8 1 0.25654 0.24572 0.24424 0.24222 0.23682 D10 D12 D7 D4 D9 1 0.23342 0.23141 0.22452 -0.22301 0.22250 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00573 0.00003 0.00207 0.00083 2 R2 0.03642 0.00036 -0.00141 0.00298 3 R3 -0.00679 -0.00133 -0.00378 0.00925 4 R4 -0.00700 0.00279 0.00037 0.01316 5 R5 -0.10307 -0.01944 -0.00049 0.02015 6 R6 -0.01082 0.00200 0.00051 0.03025 7 R7 -0.00559 0.00079 0.00010 0.03106 8 R8 0.03602 0.00015 -0.00031 0.04114 9 R9 -0.00632 0.00165 -0.00008 0.04537 10 R10 -0.00724 0.00063 0.00019 0.04881 11 R11 -0.11213 -0.00231 0.00042 0.05088 12 R12 -0.00408 0.00028 0.00020 0.05766 13 R13 -0.00426 0.00162 0.00022 0.06134 14 R14 -0.00604 0.00033 0.00018 0.07369 15 R15 -0.00423 0.00126 0.00042 0.08230 16 R16 -0.00417 -0.00018 0.00016 0.08568 17 A1 -0.02888 0.01302 -0.00008 0.09030 18 A2 -0.02244 -0.00094 -0.00002 0.09896 19 A3 -0.00671 -0.02272 0.00003 0.09940 20 A4 -0.01743 0.00593 0.00028 0.11329 21 A5 0.07005 0.01088 -0.00010 0.12338 22 A6 0.00240 -0.00419 -0.00002 0.15948 23 A7 0.01189 0.00543 0.00009 0.16010 24 A8 0.01222 -0.00156 -0.00011 0.18691 25 A9 -0.02485 -0.00460 0.00029 0.19046 26 A10 0.00698 -0.00395 0.00032 0.21896 27 A11 -0.01323 0.01340 0.00056 0.23446 28 A12 0.00609 -0.00881 0.00279 0.24278 29 A13 -0.02512 -0.00364 -0.00216 0.26931 30 A14 -0.02025 -0.00771 0.00004 0.36014 31 A15 -0.00814 0.01447 -0.00005 0.36015 32 A16 -0.02023 -0.00421 0.00015 0.36164 33 A17 0.02128 -0.00397 -0.00016 0.36208 34 A18 0.05341 0.00408 -0.00012 0.36254 35 A19 0.06147 0.00659 -0.00044 0.36281 36 A20 0.01672 0.00128 0.00000 0.37231 37 A21 -0.01693 -0.02693 0.00000 0.37237 38 A22 -0.02892 0.00651 -0.00010 0.37274 39 A23 -0.01614 0.01206 -0.00026 0.37312 40 A24 -0.01707 0.00247 -0.00058 0.39154 41 A25 -0.00519 -0.00485 0.00074 0.42626 42 A26 0.17211 0.00418 -0.00059 0.47877 43 A27 -0.11070 -0.00203 0.000001000.00000 44 A28 0.14618 -0.00389 0.000001000.00000 45 A29 0.07941 0.00854 0.000001000.00000 46 A30 -0.29107 -0.00176 0.000001000.00000 47 D1 -0.19555 -0.19837 0.000001000.00000 48 D2 -0.20646 -0.20986 0.000001000.00000 49 D3 -0.14797 -0.21152 0.000001000.00000 50 D4 -0.15889 -0.22301 0.000001000.00000 51 D5 -0.13037 -0.19068 0.000001000.00000 52 D6 -0.14129 -0.20217 0.000001000.00000 53 D7 0.14022 0.22452 0.000001000.00000 54 D8 0.14985 0.23682 0.000001000.00000 55 D9 0.12836 0.22250 0.000001000.00000 56 D10 0.15260 0.23342 0.000001000.00000 57 D11 0.16224 0.24572 0.000001000.00000 58 D12 0.14075 0.23141 0.000001000.00000 59 D13 0.17196 0.24424 0.000001000.00000 60 D14 0.18160 0.25654 0.000001000.00000 61 D15 0.16011 0.24222 0.000001000.00000 62 D16 0.07968 -0.01198 0.000001000.00000 63 D17 0.07198 0.01902 0.000001000.00000 64 D18 0.09102 -0.00041 0.000001000.00000 65 D19 0.08332 0.03059 0.000001000.00000 66 D20 -0.03560 0.10419 0.000001000.00000 67 D21 0.01550 0.11602 0.000001000.00000 68 D22 -0.03255 0.10710 0.000001000.00000 69 D23 -0.04317 0.13480 0.000001000.00000 70 D24 0.00793 0.14663 0.000001000.00000 71 D25 -0.04011 0.13770 0.000001000.00000 72 D26 0.03596 -0.07067 0.000001000.00000 73 D27 -0.25933 -0.06534 0.000001000.00000 74 D28 0.05964 -0.06446 0.000001000.00000 75 D29 0.01281 -0.06751 0.000001000.00000 76 D30 -0.28248 -0.06218 0.000001000.00000 77 D31 0.03648 -0.06130 0.000001000.00000 78 D32 0.03216 -0.07237 0.000001000.00000 79 D33 -0.26313 -0.06704 0.000001000.00000 80 D34 0.05583 -0.06616 0.000001000.00000 81 D35 -0.10336 -0.09942 0.000001000.00000 82 D36 0.20714 -0.09999 0.000001000.00000 83 D37 -0.01385 -0.09935 0.000001000.00000 84 D38 -0.15905 -0.09801 0.000001000.00000 85 D39 0.15145 -0.09858 0.000001000.00000 86 D40 -0.06954 -0.09793 0.000001000.00000 87 D41 -0.10547 -0.11399 0.000001000.00000 88 D42 0.20503 -0.11456 0.000001000.00000 89 D43 -0.01596 -0.11392 0.000001000.00000 RFO step: Lambda0=2.522909700D-03 Lambda=-1.80439323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08874817 RMS(Int)= 0.04986053 Iteration 2 RMS(Cart)= 0.04578551 RMS(Int)= 0.00326074 Iteration 3 RMS(Cart)= 0.00205105 RMS(Int)= 0.00257979 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00257979 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00257979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05983 0.00001 0.00000 -0.00008 -0.00008 2.05976 R2 2.85190 -0.00028 0.00000 -0.00241 -0.00444 2.84746 R3 2.07736 0.00017 0.00000 0.00228 0.00228 2.07964 R4 2.08249 -0.00005 0.00000 -0.00517 -0.00517 2.07731 R5 2.91126 0.00218 0.00000 0.02485 0.02237 2.93363 R6 2.52625 -0.00047 0.00000 -0.00534 -0.00494 2.52132 R7 2.05811 -0.00005 0.00000 -0.00099 -0.00099 2.05712 R8 2.85140 0.00074 0.00000 -0.00101 0.00150 2.85289 R9 2.07389 -0.00032 0.00000 -0.00067 -0.00067 2.07322 R10 2.08307 -0.00002 0.00000 -0.00125 -0.00125 2.08182 R11 2.91196 -0.00253 0.00000 -0.01017 -0.00854 2.90342 R12 2.07339 -0.00001 0.00000 -0.00093 -0.00093 2.07245 R13 2.07563 -0.00002 0.00000 -0.00194 -0.00194 2.07369 R14 2.90660 -0.00052 0.00000 -0.00909 -0.00904 2.89756 R15 2.07525 -0.00003 0.00000 -0.00128 -0.00128 2.07396 R16 2.07456 -0.00016 0.00000 -0.00077 -0.00077 2.07378 A1 1.92556 -0.00024 0.00000 -0.04054 -0.03686 1.88870 A2 1.87821 0.00016 0.00000 0.02631 0.03004 1.90825 A3 1.99324 -0.00036 0.00000 0.01956 0.00606 1.99930 A4 1.82908 -0.00003 0.00000 -0.00489 -0.00606 1.82303 A5 1.91894 0.00006 0.00000 -0.02139 -0.01789 1.90105 A6 1.91112 0.00045 0.00000 0.02067 0.02350 1.93462 A7 2.02911 0.00029 0.00000 -0.00444 -0.00105 2.02806 A8 2.08630 0.00030 0.00000 0.00051 0.00390 2.09019 A9 2.16539 -0.00055 0.00000 0.00951 -0.00052 2.16487 A10 2.08940 -0.00016 0.00000 0.00258 0.00460 2.09399 A11 2.13088 0.00052 0.00000 -0.00380 -0.00837 2.12252 A12 2.06265 -0.00036 0.00000 0.00051 0.00257 2.06522 A13 1.94224 -0.00029 0.00000 -0.01440 -0.01410 1.92815 A14 1.90154 0.00011 0.00000 0.02414 0.02453 1.92606 A15 1.93697 0.00053 0.00000 -0.01615 -0.01842 1.91856 A16 1.84173 0.00021 0.00000 0.00632 0.00627 1.84800 A17 1.94957 -0.00055 0.00000 -0.01665 -0.01638 1.93319 A18 1.88800 0.00000 0.00000 0.02039 0.02082 1.90881 A19 1.89986 0.00030 0.00000 0.00422 0.00818 1.90803 A20 1.91882 0.00007 0.00000 -0.01024 -0.00825 1.91056 A21 1.96667 0.00004 0.00000 0.03465 0.02476 1.99143 A22 1.85432 0.00007 0.00000 -0.00999 -0.01157 1.84275 A23 1.92119 -0.00022 0.00000 -0.01987 -0.01742 1.90378 A24 1.89966 -0.00026 0.00000 -0.00153 0.00174 1.90140 A25 1.92776 -0.00005 0.00000 0.02131 0.01805 1.94581 A26 1.92282 -0.00032 0.00000 -0.02136 -0.02118 1.90165 A27 1.91474 0.00000 0.00000 0.01014 0.01193 1.92667 A28 1.92215 -0.00030 0.00000 -0.00853 -0.00772 1.91443 A29 1.91271 0.00048 0.00000 -0.00707 -0.00610 1.90660 A30 1.86257 0.00021 0.00000 0.00490 0.00443 1.86699 D1 0.94213 -0.00011 0.00000 0.26888 0.27016 1.21228 D2 -2.27432 0.00046 0.00000 0.35595 0.35693 -1.91740 D3 -1.04389 -0.00005 0.00000 0.28102 0.28051 -0.76338 D4 2.02285 0.00053 0.00000 0.36809 0.36728 2.39013 D5 3.11382 -0.00050 0.00000 0.22281 0.22273 -2.94664 D6 -0.10263 0.00007 0.00000 0.30988 0.30950 0.20687 D7 2.68811 0.00036 0.00000 -0.28272 -0.28267 2.40544 D8 -1.57053 0.00066 0.00000 -0.29800 -0.29652 -1.86705 D9 0.55179 0.00040 0.00000 -0.28361 -0.28319 0.26860 D10 -1.41985 -0.00018 0.00000 -0.33895 -0.34040 -1.76025 D11 0.60469 0.00012 0.00000 -0.35424 -0.35425 0.25045 D12 2.72702 -0.00015 0.00000 -0.33984 -0.34092 2.38610 D13 0.58083 0.00007 0.00000 -0.34510 -0.34472 0.23611 D14 2.60538 0.00037 0.00000 -0.36039 -0.35857 2.24680 D15 -1.55549 0.00011 0.00000 -0.34600 -0.34524 -1.90073 D16 0.02503 -0.00055 0.00000 -0.02264 -0.02233 0.00271 D17 -3.14117 -0.00035 0.00000 -0.05701 -0.05663 3.08539 D18 -3.03940 -0.00113 0.00000 -0.11222 -0.11180 3.13199 D19 0.07759 -0.00093 0.00000 -0.14658 -0.14610 -0.06852 D20 -2.67450 0.00143 0.00000 0.01076 0.01079 -2.66371 D21 1.58516 0.00128 0.00000 -0.00318 -0.00337 1.58179 D22 -0.49184 0.00089 0.00000 -0.03367 -0.03317 -0.52501 D23 0.44284 0.00163 0.00000 -0.02306 -0.02294 0.41991 D24 -1.58068 0.00148 0.00000 -0.03701 -0.03709 -1.61777 D25 2.62550 0.00109 0.00000 -0.06750 -0.06690 2.55860 D26 0.91875 -0.00041 0.00000 0.04557 0.04428 0.96303 D27 -1.20866 0.00021 0.00000 0.05639 0.05633 -1.15233 D28 3.02902 0.00015 0.00000 0.05700 0.05650 3.08552 D29 3.09728 -0.00080 0.00000 0.00220 0.00146 3.09874 D30 0.96987 -0.00018 0.00000 0.01302 0.01351 0.98338 D31 -1.07563 -0.00024 0.00000 0.01363 0.01368 -1.06195 D32 -1.16638 -0.00086 0.00000 0.01283 0.01223 -1.15415 D33 2.98940 -0.00024 0.00000 0.02365 0.02428 3.01368 D34 0.94390 -0.00030 0.00000 0.02426 0.02445 0.96835 D35 -0.96902 -0.00026 0.00000 0.11940 0.12139 -0.84764 D36 1.15878 -0.00089 0.00000 0.10101 0.10147 1.26026 D37 -3.08051 -0.00053 0.00000 0.09776 0.09878 -2.98173 D38 -3.09330 -0.00052 0.00000 0.10440 0.10650 -2.98680 D39 -0.96549 -0.00115 0.00000 0.08601 0.08658 -0.87891 D40 1.07840 -0.00079 0.00000 0.08276 0.08389 1.16229 D41 1.16413 -0.00033 0.00000 0.12839 0.12890 1.29303 D42 -2.99125 -0.00096 0.00000 0.11000 0.10899 -2.88227 D43 -0.94736 -0.00060 0.00000 0.10675 0.10629 -0.84107 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.430504 0.001800 NO RMS Displacement 0.130564 0.001200 NO Predicted change in Energy= 2.002055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.522067 1.129882 1.411347 2 6 0 -0.540038 1.479572 -0.501342 3 6 0 0.112523 0.612330 0.543902 4 1 0 0.245486 2.067197 -1.000091 5 1 0 -1.172865 2.230726 -0.007696 6 6 0 0.220139 -0.714404 0.452533 7 1 0 0.713389 -1.275885 1.244018 8 6 0 -0.393956 -1.481034 -0.693904 9 1 0 -0.634948 -2.505768 -0.384918 10 1 0 0.327681 -1.577275 -1.520712 11 6 0 -1.344361 0.699802 -1.576052 12 1 0 -2.286591 1.224318 -1.775619 13 1 0 -0.793636 0.711705 -2.525120 14 6 0 -1.650638 -0.753890 -1.196508 15 1 0 -2.414941 -0.777325 -0.409243 16 1 0 -2.071006 -1.273941 -2.066635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.215566 0.000000 3 C 1.089976 1.506812 0.000000 4 H 2.601939 1.100501 2.125613 0.000000 5 H 2.469481 1.099267 2.139086 1.738766 0.000000 6 C 2.100447 2.510234 1.334223 3.138162 3.290298 7 H 2.419157 3.494267 2.101560 4.053535 4.173855 8 C 3.476790 2.970456 2.484122 3.618367 3.854186 9 H 4.217014 3.988169 3.338257 4.697404 4.781844 10 H 3.995429 3.337119 3.017167 3.682387 4.363683 11 C 3.548673 1.552410 2.573785 2.174652 2.198381 12 H 4.249028 2.177012 3.392707 2.779083 2.319223 13 H 4.171537 2.179360 3.201546 2.289726 2.964568 14 C 3.882030 2.589409 2.829191 3.404760 3.247995 15 H 3.946898 2.935528 3.037714 3.939325 3.279080 16 H 4.959713 3.517930 3.891108 4.203195 4.162761 6 7 8 9 10 6 C 0.000000 7 H 1.088579 0.000000 8 C 1.509686 2.241392 0.000000 9 H 2.154411 2.446233 1.097100 0.000000 10 H 2.156341 2.807727 1.101650 1.754645 0.000000 11 C 2.926225 4.011292 2.537224 3.492527 2.825574 12 H 3.873887 4.936507 3.474350 4.309932 3.840355 13 H 3.453685 4.519738 2.884650 3.867528 2.739638 14 C 2.494133 3.437625 1.536424 2.181600 2.167214 15 H 2.773132 3.573273 2.158847 2.481225 3.065495 16 H 3.450888 4.325884 2.177102 2.531369 2.478657 11 12 13 14 15 11 C 0.000000 12 H 1.096696 0.000000 13 H 1.097347 1.747409 0.000000 14 C 1.533323 2.157107 2.155836 0.000000 15 H 2.165523 2.426939 3.053322 1.097495 0.000000 16 H 2.159710 2.524374 2.405134 1.097398 1.764048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.905584 -2.347544 -0.374094 2 6 0 -1.481327 -0.254347 0.068374 3 6 0 -0.488730 -1.370731 -0.128907 4 1 0 -2.036973 -0.448418 0.998265 5 1 0 -2.243996 -0.301563 -0.721876 6 6 0 0.832065 -1.225775 -0.007915 7 1 0 1.488979 -2.080984 -0.156527 8 6 0 1.459079 0.121246 0.259558 9 1 0 2.480269 0.155336 -0.139989 10 1 0 1.553750 0.291344 1.343873 11 6 0 -0.851726 1.162615 0.144522 12 1 0 -1.465604 1.864000 -0.433366 13 1 0 -0.887644 1.523586 1.180176 14 6 0 0.595569 1.232457 -0.357013 15 1 0 0.613411 1.132893 -1.449837 16 1 0 1.013814 2.218555 -0.118341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6612376 4.5337181 2.5308647 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8055763687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.006112 -0.000513 -0.021348 Ang= 2.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.643812021 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001139116 0.000003100 -0.000536427 2 6 0.000056146 0.000915379 -0.000037373 3 6 0.000441115 0.002263228 0.001549757 4 1 -0.000365882 0.000861684 0.000314145 5 1 -0.000837753 -0.001351041 0.000865688 6 6 -0.001533837 -0.002117342 -0.000001687 7 1 0.001094891 0.000040334 -0.000414103 8 6 -0.000018436 0.000112680 0.000216708 9 1 -0.000564497 0.000130066 0.000241953 10 1 0.000172374 -0.000659520 0.000003470 11 6 -0.000753880 0.002309118 -0.001865045 12 1 0.000195340 0.000364472 -0.000666042 13 1 0.001315205 -0.001082321 0.000389048 14 6 -0.000147298 -0.001143031 -0.001140780 15 1 0.000354352 -0.000454385 0.000712410 16 1 -0.000546954 -0.000192421 0.000368279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309118 RMS 0.000918687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002225931 RMS 0.000520643 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00391 0.00955 0.01349 0.02020 Eigenvalues --- 0.02950 0.03086 0.04005 0.04602 0.04885 Eigenvalues --- 0.05082 0.05686 0.06111 0.07480 0.08373 Eigenvalues --- 0.08741 0.09075 0.09827 0.10133 0.11245 Eigenvalues --- 0.12473 0.15979 0.15999 0.19180 0.19694 Eigenvalues --- 0.21843 0.23465 0.24341 0.26890 0.36014 Eigenvalues --- 0.36015 0.36164 0.36208 0.36254 0.36280 Eigenvalues --- 0.37231 0.37237 0.37274 0.37311 0.39013 Eigenvalues --- 0.42536 0.478171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D11 D13 D10 D15 1 0.25255 0.24968 0.24755 0.24469 0.24361 D12 D8 D7 D9 D4 1 0.24075 0.23515 0.23015 0.22621 -0.21741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00457 0.00003 0.00276 0.00068 2 R2 0.04051 0.00176 -0.00011 0.00391 3 R3 -0.00477 -0.00128 -0.00047 0.00955 4 R4 -0.00446 0.00282 0.00065 0.01349 5 R5 -0.12404 -0.01686 -0.00003 0.02020 6 R6 -0.01850 0.00037 -0.00020 0.02950 7 R7 -0.00449 0.00057 0.00017 0.03086 8 R8 0.03588 -0.00151 0.00016 0.04005 9 R9 -0.00433 0.00154 0.00010 0.04602 10 R10 -0.00484 0.00049 0.00049 0.04885 11 R11 -0.13568 -0.00465 0.00043 0.05082 12 R12 -0.00156 0.00014 0.00059 0.05686 13 R13 -0.00160 0.00133 0.00017 0.06111 14 R14 -0.00795 -0.00200 0.00035 0.07480 15 R15 -0.00161 0.00093 0.00020 0.08373 16 R16 -0.00160 0.00000 0.00047 0.08741 17 A1 -0.04089 0.01034 0.00028 0.09075 18 A2 -0.02902 -0.00497 0.00006 0.09827 19 A3 0.00778 -0.00518 0.00007 0.10133 20 A4 -0.02689 0.00316 -0.00007 0.11245 21 A5 0.08748 0.00631 -0.00010 0.12473 22 A6 -0.00169 -0.00828 -0.00024 0.15979 23 A7 0.00563 -0.00148 -0.00006 0.15999 24 A8 0.00888 -0.00747 0.00005 0.19180 25 A9 -0.01438 0.00912 0.00049 0.19694 26 A10 0.00854 -0.00641 -0.00081 0.21843 27 A11 -0.01482 0.01864 0.00248 0.23465 28 A12 0.00603 -0.01114 0.00056 0.24341 29 A13 -0.02614 -0.00566 0.00031 0.26890 30 A14 -0.03403 -0.00667 -0.00007 0.36014 31 A15 -0.00047 0.01548 0.00015 0.36015 32 A16 -0.02879 -0.00402 0.00012 0.36164 33 A17 0.01773 -0.00332 0.00009 0.36208 34 A18 0.07172 0.00336 -0.00003 0.36254 35 A19 0.07246 0.00044 0.00003 0.36280 36 A20 0.02139 -0.00029 0.00011 0.37231 37 A21 -0.01146 -0.01150 0.00025 0.37237 38 A22 -0.03872 0.00411 -0.00028 0.37274 39 A23 -0.02622 0.00897 0.00017 0.37311 40 A24 -0.02021 -0.00050 0.00100 0.39013 41 A25 -0.00066 -0.00167 0.00082 0.42536 42 A26 0.16182 0.00625 0.00224 0.47817 43 A27 -0.07942 -0.00509 0.000001000.00000 44 A28 0.10665 -0.00155 0.000001000.00000 45 A29 0.05518 0.00353 0.000001000.00000 46 A30 -0.25250 -0.00147 0.000001000.00000 47 D1 -0.23187 -0.19532 0.000001000.00000 48 D2 -0.24488 -0.21082 0.000001000.00000 49 D3 -0.16413 -0.20191 0.000001000.00000 50 D4 -0.17714 -0.21741 0.000001000.00000 51 D5 -0.14435 -0.18301 0.000001000.00000 52 D6 -0.15736 -0.19851 0.000001000.00000 53 D7 0.16365 0.23015 0.000001000.00000 54 D8 0.16943 0.23515 0.000001000.00000 55 D9 0.15120 0.22621 0.000001000.00000 56 D10 0.18111 0.24469 0.000001000.00000 57 D11 0.18690 0.24968 0.000001000.00000 58 D12 0.16867 0.24075 0.000001000.00000 59 D13 0.19801 0.24755 0.000001000.00000 60 D14 0.20379 0.25255 0.000001000.00000 61 D15 0.18556 0.24361 0.000001000.00000 62 D16 0.06535 -0.01267 0.000001000.00000 63 D17 0.06051 0.00894 0.000001000.00000 64 D18 0.07876 0.00339 0.000001000.00000 65 D19 0.07393 0.02500 0.000001000.00000 66 D20 -0.01265 0.10196 0.000001000.00000 67 D21 0.05902 0.11435 0.000001000.00000 68 D22 -0.00811 0.10443 0.000001000.00000 69 D23 -0.01731 0.12336 0.000001000.00000 70 D24 0.05436 0.13575 0.000001000.00000 71 D25 -0.01277 0.12584 0.000001000.00000 72 D26 0.03044 -0.06065 0.000001000.00000 73 D27 -0.21067 -0.06182 0.000001000.00000 74 D28 0.04525 -0.06081 0.000001000.00000 75 D29 0.00902 -0.05950 0.000001000.00000 76 D30 -0.23209 -0.06067 0.000001000.00000 77 D31 0.02383 -0.05967 0.000001000.00000 78 D32 0.02709 -0.06432 0.000001000.00000 79 D33 -0.21402 -0.06549 0.000001000.00000 80 D34 0.04190 -0.06448 0.000001000.00000 81 D35 -0.11790 -0.11198 0.000001000.00000 82 D36 0.15657 -0.10626 0.000001000.00000 83 D37 -0.05510 -0.10687 0.000001000.00000 84 D38 -0.18427 -0.11129 0.000001000.00000 85 D39 0.09020 -0.10556 0.000001000.00000 86 D40 -0.12146 -0.10618 0.000001000.00000 87 D41 -0.11331 -0.12072 0.000001000.00000 88 D42 0.16116 -0.11499 0.000001000.00000 89 D43 -0.05050 -0.11561 0.000001000.00000 RFO step: Lambda0=3.123477552D-03 Lambda=-1.28447645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10414168 RMS(Int)= 0.02694740 Iteration 2 RMS(Cart)= 0.02470469 RMS(Int)= 0.00204237 Iteration 3 RMS(Cart)= 0.00052431 RMS(Int)= 0.00197872 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00197872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 0.00000 0.00000 -0.00003 -0.00003 2.05973 R2 2.84746 0.00081 0.00000 0.00030 -0.00057 2.84689 R3 2.07964 0.00006 0.00000 0.00153 0.00153 2.08117 R4 2.07731 -0.00006 0.00000 -0.00362 -0.00362 2.07369 R5 2.93363 0.00133 0.00000 0.02577 0.02435 2.95798 R6 2.52132 0.00223 0.00000 0.00429 0.00477 2.52608 R7 2.05712 0.00017 0.00000 -0.00003 -0.00003 2.05708 R8 2.85289 0.00017 0.00000 0.00149 0.00292 2.85582 R9 2.07322 0.00007 0.00000 -0.00128 -0.00128 2.07194 R10 2.08182 0.00016 0.00000 -0.00018 -0.00018 2.08163 R11 2.90342 0.00002 0.00000 0.00529 0.00605 2.90947 R12 2.07245 0.00013 0.00000 0.00018 0.00018 2.07264 R13 2.07369 0.00031 0.00000 -0.00078 -0.00078 2.07291 R14 2.89756 0.00218 0.00000 0.01090 0.01061 2.90817 R15 2.07396 0.00028 0.00000 -0.00006 -0.00006 2.07390 R16 2.07378 0.00001 0.00000 -0.00024 -0.00024 2.07354 A1 1.88870 -0.00020 0.00000 -0.01792 -0.01539 1.87331 A2 1.90825 -0.00038 0.00000 0.00716 0.01026 1.91851 A3 1.99930 0.00048 0.00000 0.00863 -0.00045 1.99885 A4 1.82303 0.00028 0.00000 -0.00004 -0.00112 1.82191 A5 1.90105 -0.00021 0.00000 -0.00824 -0.00597 1.89508 A6 1.93462 0.00001 0.00000 0.00874 0.01140 1.94602 A7 2.02806 0.00045 0.00000 0.00349 0.00642 2.03447 A8 2.09019 0.00019 0.00000 0.00836 0.01125 2.10145 A9 2.16487 -0.00064 0.00000 -0.01223 -0.01861 2.14626 A10 2.09399 -0.00026 0.00000 0.00640 0.00834 2.10234 A11 2.12252 0.00037 0.00000 -0.01841 -0.02240 2.10012 A12 2.06522 -0.00010 0.00000 0.01170 0.01373 2.07895 A13 1.92815 -0.00006 0.00000 0.00759 0.00871 1.93686 A14 1.92606 -0.00008 0.00000 0.00655 0.00650 1.93257 A15 1.91856 0.00038 0.00000 -0.01599 -0.01795 1.90061 A16 1.84800 0.00003 0.00000 0.00391 0.00360 1.85160 A17 1.93319 -0.00017 0.00000 0.00063 0.00158 1.93477 A18 1.90881 -0.00012 0.00000 -0.00184 -0.00165 1.90716 A19 1.90803 0.00008 0.00000 -0.00116 0.00162 1.90965 A20 1.91056 0.00013 0.00000 0.00021 0.00239 1.91295 A21 1.99143 -0.00048 0.00000 0.00903 0.00072 1.99215 A22 1.84275 0.00018 0.00000 0.00016 -0.00107 1.84167 A23 1.90378 0.00017 0.00000 -0.01221 -0.00987 1.89391 A24 1.90140 -0.00003 0.00000 0.00328 0.00600 1.90740 A25 1.94581 0.00019 0.00000 0.00618 0.00195 1.94776 A26 1.90165 -0.00047 0.00000 -0.01518 -0.01423 1.88742 A27 1.92667 -0.00011 0.00000 0.00704 0.00855 1.93522 A28 1.91443 0.00010 0.00000 -0.00200 -0.00136 1.91307 A29 1.90660 0.00032 0.00000 0.00307 0.00484 1.91145 A30 1.86699 -0.00004 0.00000 0.00058 -0.00004 1.86695 D1 1.21228 -0.00073 0.00000 0.20807 0.20914 1.42143 D2 -1.91740 -0.00064 0.00000 0.24476 0.24526 -1.67214 D3 -0.76338 -0.00076 0.00000 0.21384 0.21339 -0.54999 D4 2.39013 -0.00067 0.00000 0.25053 0.24950 2.63963 D5 -2.94664 -0.00082 0.00000 0.18998 0.19003 -2.75661 D6 0.20687 -0.00074 0.00000 0.22667 0.22615 0.43302 D7 2.40544 0.00040 0.00000 -0.26918 -0.26948 2.13596 D8 -1.86705 0.00073 0.00000 -0.26952 -0.26854 -2.13559 D9 0.26860 0.00045 0.00000 -0.25875 -0.25839 0.01022 D10 -1.76025 0.00031 0.00000 -0.29260 -0.29392 -2.05416 D11 0.25045 0.00064 0.00000 -0.29294 -0.29297 -0.04253 D12 2.38610 0.00036 0.00000 -0.28217 -0.28282 2.10328 D13 0.23611 0.00053 0.00000 -0.29257 -0.29246 -0.05635 D14 2.24680 0.00086 0.00000 -0.29290 -0.29152 1.95528 D15 -1.90073 0.00058 0.00000 -0.28214 -0.28137 -2.18210 D16 0.00271 -0.00010 0.00000 0.00959 0.00993 0.01264 D17 3.08539 0.00011 0.00000 0.00374 0.00417 3.08956 D18 3.13199 -0.00018 0.00000 -0.02837 -0.02757 3.10442 D19 -0.06852 0.00003 0.00000 -0.03422 -0.03332 -0.10184 D20 -2.66371 0.00039 0.00000 -0.10527 -0.10503 -2.76874 D21 1.58179 0.00044 0.00000 -0.11861 -0.11884 1.46295 D22 -0.52501 0.00039 0.00000 -0.11019 -0.10937 -0.63439 D23 0.41991 0.00059 0.00000 -0.11118 -0.11086 0.30904 D24 -1.61777 0.00064 0.00000 -0.12452 -0.12468 -1.74245 D25 2.55860 0.00060 0.00000 -0.11609 -0.11521 2.44340 D26 0.96303 -0.00030 0.00000 0.06297 0.06135 1.02438 D27 -1.15233 -0.00023 0.00000 0.07167 0.07123 -1.08110 D28 3.08552 0.00016 0.00000 0.07593 0.07487 -3.12279 D29 3.09874 -0.00022 0.00000 0.06212 0.06125 -3.12319 D30 0.98338 -0.00016 0.00000 0.07082 0.07113 1.05452 D31 -1.06195 0.00024 0.00000 0.07508 0.07478 -0.98717 D32 -1.15415 -0.00036 0.00000 0.06614 0.06556 -1.08859 D33 3.01368 -0.00029 0.00000 0.07484 0.07544 3.08912 D34 0.96835 0.00010 0.00000 0.07910 0.07909 1.04743 D35 -0.84764 -0.00006 0.00000 0.13097 0.13187 -0.71576 D36 1.26026 -0.00046 0.00000 0.11458 0.11439 1.37465 D37 -2.98173 -0.00026 0.00000 0.11590 0.11636 -2.86537 D38 -2.98680 0.00004 0.00000 0.13537 0.13665 -2.85015 D39 -0.87891 -0.00036 0.00000 0.11897 0.11917 -0.75974 D40 1.16229 -0.00016 0.00000 0.12030 0.12114 1.28343 D41 1.29303 -0.00025 0.00000 0.13997 0.14003 1.43306 D42 -2.88227 -0.00065 0.00000 0.12358 0.12255 -2.75972 D43 -0.84107 -0.00046 0.00000 0.12490 0.12452 -0.71655 Item Value Threshold Converged? Maximum Force 0.002226 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.415865 0.001800 NO RMS Displacement 0.123742 0.001200 NO Predicted change in Energy= 3.596608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.377071 1.138733 1.480150 2 6 0 -0.473149 1.462278 -0.544399 3 6 0 0.050120 0.611922 0.583719 4 1 0 0.398452 1.847130 -1.096743 5 1 0 -0.958899 2.360078 -0.141684 6 6 0 0.171416 -0.716520 0.497601 7 1 0 0.586965 -1.287483 1.326026 8 6 0 -0.343598 -1.452632 -0.717606 9 1 0 -0.518741 -2.510864 -0.490415 10 1 0 0.400819 -1.433821 -1.529339 11 6 0 -1.406239 0.706793 -1.548758 12 1 0 -2.379203 1.211162 -1.592429 13 1 0 -0.992116 0.779667 -2.561901 14 6 0 -1.638668 -0.773965 -1.199948 15 1 0 -2.383893 -0.850886 -0.397985 16 1 0 -2.052030 -1.295582 -2.072329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.219539 0.000000 3 C 1.089961 1.506508 0.000000 4 H 2.672576 1.101310 2.114481 0.000000 5 H 2.430400 1.097350 2.144849 1.737140 0.000000 6 C 2.109422 2.499678 1.336745 3.027504 3.339424 7 H 2.440150 3.490489 2.108782 3.966251 4.224756 8 C 3.473423 2.922924 2.472012 3.403353 3.904745 9 H 4.243249 3.973770 3.350993 4.494551 4.903205 10 H 3.959245 3.181402 2.961937 3.309348 4.262404 11 C 3.541334 1.565296 2.584074 2.182108 2.216602 12 H 4.128321 2.189628 3.316070 2.892322 2.332795 13 H 4.282730 2.192168 3.318030 2.284699 2.890719 14 C 3.860640 2.605564 2.820311 3.321242 3.377015 15 H 3.887017 3.003849 3.004658 3.938147 3.522298 16 H 4.944343 3.526079 3.887441 4.102837 4.276234 6 7 8 9 10 6 C 0.000000 7 H 1.088562 0.000000 8 C 1.511234 2.251589 0.000000 9 H 2.161518 2.453305 1.096424 0.000000 10 H 2.162321 2.865166 1.101554 1.756409 0.000000 11 C 2.949983 4.026708 2.546200 3.501578 2.801439 12 H 3.819665 4.853737 3.464794 4.304558 3.837764 13 H 3.599019 4.677882 2.967349 3.916979 2.811757 14 C 2.482212 3.405538 1.539627 2.185061 2.168736 15 H 2.711039 3.462489 2.151061 2.498572 3.061763 16 H 3.447255 4.302694 2.186020 2.516016 2.516032 11 12 13 14 15 11 C 0.000000 12 H 1.096793 0.000000 13 H 1.096935 1.746445 0.000000 14 C 1.538939 2.154799 2.164882 0.000000 15 H 2.169435 2.383015 3.046026 1.097461 0.000000 16 H 2.168104 2.573151 2.381125 1.097270 1.763892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.657641 -2.402439 -0.488697 2 6 0 -1.425041 -0.420614 0.151474 3 6 0 -0.336254 -1.409106 -0.175624 4 1 0 -1.759350 -0.629109 1.179894 5 1 0 -2.308765 -0.619126 -0.468044 6 6 0 0.964178 -1.128956 -0.044167 7 1 0 1.716192 -1.885949 -0.259587 8 6 0 1.410584 0.266937 0.324658 9 1 0 2.453496 0.435773 0.031443 10 1 0 1.372833 0.412780 1.415861 11 6 0 -0.988176 1.079913 0.063592 12 1 0 -1.632283 1.605875 -0.651561 13 1 0 -1.160227 1.570501 1.029505 14 6 0 0.477991 1.285033 -0.356665 15 1 0 0.570752 1.159759 -1.443000 16 1 0 0.785295 2.312695 -0.125417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6291855 4.5414518 2.5483841 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6894133647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998499 0.003937 0.003127 -0.054547 Ang= 6.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.640964977 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000947070 -0.000749136 -0.000227946 2 6 0.000602240 -0.000692430 -0.003173069 3 6 0.001519444 0.000123654 0.002250819 4 1 -0.000589663 0.000644632 -0.000126989 5 1 -0.002113927 -0.001369206 0.000153937 6 6 -0.001750662 0.000518302 -0.000923904 7 1 0.000547774 0.000011504 -0.000443365 8 6 -0.000544241 0.000178695 0.000587246 9 1 -0.000517227 0.000085830 0.000475047 10 1 0.000391212 -0.000579825 0.000072818 11 6 -0.001644180 0.002152769 0.001346807 12 1 0.000330177 0.000469982 -0.000223989 13 1 0.001686301 -0.000544712 0.000683295 14 6 0.000862297 0.000054544 -0.000402243 15 1 0.000237549 -0.000283949 -0.000041702 16 1 0.000035837 -0.000020655 -0.000006761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173069 RMS 0.000994747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002237912 RMS 0.000555275 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00052 0.00401 0.00961 0.01351 0.02035 Eigenvalues --- 0.02953 0.03082 0.03978 0.04632 0.04866 Eigenvalues --- 0.05114 0.05696 0.06209 0.07488 0.08343 Eigenvalues --- 0.08749 0.09002 0.09765 0.10212 0.11180 Eigenvalues --- 0.12493 0.15960 0.15993 0.19244 0.19856 Eigenvalues --- 0.21801 0.23478 0.24296 0.26775 0.36014 Eigenvalues --- 0.36015 0.36164 0.36208 0.36254 0.36280 Eigenvalues --- 0.37231 0.37237 0.37274 0.37310 0.38777 Eigenvalues --- 0.42395 0.477151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D14 D10 D13 D12 1 0.25410 0.25390 0.25332 0.25311 0.24944 D15 D8 D7 D9 D2 1 0.24924 0.24196 0.24117 0.23730 -0.19848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00366 0.00072 0.00206 -0.00052 2 R2 0.04715 0.00041 -0.00104 0.00401 3 R3 -0.00281 -0.00042 0.00046 0.00961 4 R4 -0.00262 0.00278 0.00031 0.01351 5 R5 -0.15024 -0.00438 -0.00016 0.02035 6 R6 -0.02573 0.00113 0.00030 0.02953 7 R7 -0.00370 0.00071 0.00022 0.03082 8 R8 0.03895 0.00027 0.00103 0.03978 9 R9 -0.00265 0.00095 0.00004 0.04632 10 R10 -0.00280 0.00003 0.00083 0.04866 11 R11 -0.16702 -0.00567 0.00042 0.05114 12 R12 0.00078 0.00021 0.00061 0.05696 13 R13 0.00079 0.00111 0.00059 0.06209 14 R14 -0.01202 -0.00126 0.00018 0.07488 15 R15 0.00080 0.00155 -0.00049 0.08343 16 R16 0.00080 0.00024 -0.00008 0.08749 17 A1 -0.05774 0.00447 0.00057 0.09002 18 A2 -0.03499 -0.01093 -0.00017 0.09765 19 A3 0.02225 0.00475 -0.00148 0.10212 20 A4 -0.03795 -0.00196 0.00028 0.11180 21 A5 0.10804 0.00464 -0.00006 0.12493 22 A6 -0.00448 -0.00102 0.00072 0.15960 23 A7 0.00118 -0.01454 0.00077 0.15993 24 A8 0.00826 -0.00872 0.00042 0.19244 25 A9 -0.00912 0.02397 0.00036 0.19856 26 A10 0.01054 -0.00776 -0.00227 0.21801 27 A11 -0.01614 0.01792 -0.00050 0.23478 28 A12 0.00530 -0.00969 -0.00171 0.24296 29 A13 -0.02918 -0.00561 -0.00125 0.26775 30 A14 -0.04579 -0.00453 -0.00016 0.36014 31 A15 0.00490 0.01143 -0.00022 0.36015 32 A16 -0.03816 -0.00260 -0.00014 0.36164 33 A17 0.01391 -0.00013 0.00020 0.36208 34 A18 0.09544 0.00101 -0.00017 0.36254 35 A19 0.08806 -0.00451 0.00011 0.36280 36 A20 0.02470 0.00469 -0.00010 0.37231 37 A21 -0.00329 -0.00245 -0.00001 0.37237 38 A22 -0.05114 0.00058 0.00015 0.37274 39 A23 -0.03862 0.00689 -0.00024 0.37310 40 A24 -0.02419 -0.00496 0.00196 0.38777 41 A25 0.00576 -0.00555 -0.00069 0.42395 42 A26 0.15786 0.00523 -0.00049 0.47715 43 A27 -0.05023 -0.00315 0.000001000.00000 44 A28 0.07355 0.00097 0.000001000.00000 45 A29 0.03191 0.00321 0.000001000.00000 46 A30 -0.22581 -0.00045 0.000001000.00000 47 D1 -0.25479 -0.18201 0.000001000.00000 48 D2 -0.26269 -0.19848 0.000001000.00000 49 D3 -0.16272 -0.17668 0.000001000.00000 50 D4 -0.17061 -0.19315 0.000001000.00000 51 D5 -0.14498 -0.16991 0.000001000.00000 52 D6 -0.15287 -0.18638 0.000001000.00000 53 D7 0.16830 0.24117 0.000001000.00000 54 D8 0.17007 0.24196 0.000001000.00000 55 D9 0.15496 0.23730 0.000001000.00000 56 D10 0.18680 0.25332 0.000001000.00000 57 D11 0.18858 0.25410 0.000001000.00000 58 D12 0.17347 0.24944 0.000001000.00000 59 D13 0.20183 0.25311 0.000001000.00000 60 D14 0.20360 0.25390 0.000001000.00000 61 D15 0.18850 0.24924 0.000001000.00000 62 D16 0.05287 -0.01092 0.000001000.00000 63 D17 0.04768 -0.00283 0.000001000.00000 64 D18 0.06085 0.00605 0.000001000.00000 65 D19 0.05566 0.01414 0.000001000.00000 66 D20 0.00881 0.08459 0.000001000.00000 67 D21 0.10329 0.09418 0.000001000.00000 68 D22 0.01061 0.08845 0.000001000.00000 69 D23 0.00390 0.09262 0.000001000.00000 70 D24 0.09838 0.10221 0.000001000.00000 71 D25 0.00570 0.09648 0.000001000.00000 72 D26 0.03064 -0.02276 0.000001000.00000 73 D27 -0.16730 -0.02397 0.000001000.00000 74 D28 0.03999 -0.02477 0.000001000.00000 75 D29 0.00642 -0.02223 0.000001000.00000 76 D30 -0.19152 -0.02344 0.000001000.00000 77 D31 0.01577 -0.02424 0.000001000.00000 78 D32 0.02538 -0.02486 0.000001000.00000 79 D33 -0.17256 -0.02608 0.000001000.00000 80 D34 0.03472 -0.02687 0.000001000.00000 81 D35 -0.12474 -0.14577 0.000001000.00000 82 D36 0.12479 -0.14212 0.000001000.00000 83 D37 -0.08717 -0.14024 0.000001000.00000 84 D38 -0.20739 -0.14340 0.000001000.00000 85 D39 0.04213 -0.13976 0.000001000.00000 86 D40 -0.16983 -0.13787 0.000001000.00000 87 D41 -0.11329 -0.14518 0.000001000.00000 88 D42 0.13623 -0.14153 0.000001000.00000 89 D43 -0.07573 -0.13965 0.000001000.00000 RFO step: Lambda0=1.817946001D-03 Lambda=-4.26944592D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08856013 RMS(Int)= 0.00841813 Iteration 2 RMS(Cart)= 0.00857850 RMS(Int)= 0.00136576 Iteration 3 RMS(Cart)= 0.00006093 RMS(Int)= 0.00136448 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 -0.00026 0.00000 -0.00145 -0.00145 2.05828 R2 2.84689 0.00186 0.00000 0.00209 0.00193 2.84881 R3 2.08117 -0.00018 0.00000 -0.00076 -0.00076 2.08041 R4 2.07369 -0.00013 0.00000 -0.00234 -0.00234 2.07135 R5 2.95798 -0.00224 0.00000 -0.00864 -0.00984 2.94814 R6 2.52608 -0.00040 0.00000 -0.00247 -0.00180 2.52428 R7 2.05708 -0.00013 0.00000 -0.00071 -0.00071 2.05638 R8 2.85582 -0.00072 0.00000 -0.00499 -0.00404 2.85178 R9 2.07194 0.00010 0.00000 0.00011 0.00011 2.07205 R10 2.08163 0.00020 0.00000 0.00042 0.00042 2.08205 R11 2.90947 -0.00055 0.00000 0.00490 0.00554 2.91501 R12 2.07264 -0.00007 0.00000 -0.00026 -0.00026 2.07238 R13 2.07291 -0.00003 0.00000 -0.00064 -0.00064 2.07227 R14 2.90817 0.00023 0.00000 0.00048 -0.00029 2.90788 R15 2.07390 -0.00018 0.00000 -0.00224 -0.00224 2.07166 R16 2.07354 0.00000 0.00000 -0.00040 -0.00040 2.07314 A1 1.87331 0.00014 0.00000 0.00000 0.00195 1.87526 A2 1.91851 0.00022 0.00000 0.01014 0.01190 1.93041 A3 1.99885 0.00076 0.00000 0.00289 -0.00295 1.99590 A4 1.82191 0.00065 0.00000 0.00738 0.00657 1.82848 A5 1.89508 -0.00043 0.00000 -0.00546 -0.00431 1.89077 A6 1.94602 -0.00130 0.00000 -0.01427 -0.01212 1.93390 A7 2.03447 0.00138 0.00000 0.02196 0.02328 2.05776 A8 2.10145 -0.00023 0.00000 0.00220 0.00355 2.10500 A9 2.14626 -0.00114 0.00000 -0.02508 -0.02795 2.11831 A10 2.10234 -0.00022 0.00000 0.00386 0.00475 2.10709 A11 2.10012 0.00066 0.00000 -0.00491 -0.00678 2.09334 A12 2.07895 -0.00043 0.00000 0.00159 0.00252 2.08146 A13 1.93686 0.00004 0.00000 0.00021 0.00092 1.93778 A14 1.93257 -0.00033 0.00000 0.00364 0.00327 1.93583 A15 1.90061 0.00018 0.00000 0.00103 0.00045 1.90105 A16 1.85160 0.00004 0.00000 -0.00013 -0.00021 1.85139 A17 1.93477 -0.00005 0.00000 -0.00709 -0.00669 1.92809 A18 1.90716 0.00011 0.00000 0.00234 0.00225 1.90941 A19 1.90965 0.00002 0.00000 0.00353 0.00527 1.91492 A20 1.91295 -0.00073 0.00000 -0.01353 -0.01132 1.90163 A21 1.99215 -0.00008 0.00000 0.01006 0.00350 1.99565 A22 1.84167 0.00039 0.00000 0.00288 0.00190 1.84358 A23 1.89391 0.00025 0.00000 -0.00835 -0.00615 1.88776 A24 1.90740 0.00020 0.00000 0.00497 0.00680 1.91420 A25 1.94776 0.00028 0.00000 0.01953 0.01557 1.96333 A26 1.88742 -0.00019 0.00000 -0.00326 -0.00191 1.88550 A27 1.93522 -0.00019 0.00000 -0.00468 -0.00367 1.93155 A28 1.91307 -0.00016 0.00000 -0.00209 -0.00153 1.91154 A29 1.91145 0.00021 0.00000 -0.00979 -0.00802 1.90342 A30 1.86695 0.00004 0.00000 -0.00046 -0.00111 1.86585 D1 1.42143 -0.00026 0.00000 0.13356 0.13408 1.55550 D2 -1.67214 -0.00053 0.00000 0.15566 0.15564 -1.51650 D3 -0.54999 -0.00120 0.00000 0.11991 0.11933 -0.43066 D4 2.63963 -0.00147 0.00000 0.14201 0.14089 2.78052 D5 -2.75661 -0.00022 0.00000 0.12846 0.12814 -2.62846 D6 0.43302 -0.00049 0.00000 0.15056 0.14970 0.58272 D7 2.13596 0.00028 0.00000 -0.22144 -0.22208 1.91388 D8 -2.13559 0.00035 0.00000 -0.22356 -0.22320 -2.35879 D9 0.01022 0.00000 0.00000 -0.22021 -0.22049 -0.21027 D10 -2.05416 0.00064 0.00000 -0.22349 -0.22459 -2.27875 D11 -0.04253 0.00071 0.00000 -0.22561 -0.22570 -0.26823 D12 2.10328 0.00036 0.00000 -0.22226 -0.22299 1.88029 D13 -0.05635 0.00046 0.00000 -0.22560 -0.22575 -0.28211 D14 1.95528 0.00053 0.00000 -0.22773 -0.22687 1.72841 D15 -2.18210 0.00018 0.00000 -0.22438 -0.22416 -2.40625 D16 0.01264 -0.00005 0.00000 0.00599 0.00586 0.01850 D17 3.08956 0.00002 0.00000 0.01583 0.01566 3.10522 D18 3.10442 0.00027 0.00000 -0.01645 -0.01579 3.08863 D19 -0.10184 0.00034 0.00000 -0.00661 -0.00599 -0.10783 D20 -2.76874 0.00034 0.00000 -0.04414 -0.04406 -2.81280 D21 1.46295 0.00047 0.00000 -0.04640 -0.04644 1.41651 D22 -0.63439 0.00042 0.00000 -0.05218 -0.05153 -0.68592 D23 0.30904 0.00042 0.00000 -0.03434 -0.03432 0.27472 D24 -1.74245 0.00055 0.00000 -0.03660 -0.03670 -1.77915 D25 2.44340 0.00050 0.00000 -0.04238 -0.04179 2.40161 D26 1.02438 -0.00055 0.00000 -0.02844 -0.02973 0.99465 D27 -1.08110 -0.00039 0.00000 -0.03574 -0.03623 -1.11733 D28 -3.12279 -0.00022 0.00000 -0.03061 -0.03172 3.12868 D29 -3.12319 -0.00041 0.00000 -0.03207 -0.03259 3.12740 D30 1.05452 -0.00025 0.00000 -0.03937 -0.03909 1.01542 D31 -0.98717 -0.00008 0.00000 -0.03424 -0.03458 -1.02175 D32 -1.08859 -0.00032 0.00000 -0.03495 -0.03538 -1.12397 D33 3.08912 -0.00016 0.00000 -0.04225 -0.04189 3.04724 D34 1.04743 0.00001 0.00000 -0.03712 -0.03737 1.01006 D35 -0.71576 0.00034 0.00000 0.16726 0.16709 -0.54868 D36 1.37465 0.00017 0.00000 0.17425 0.17368 1.54833 D37 -2.86537 0.00025 0.00000 0.16680 0.16685 -2.69852 D38 -2.85015 0.00018 0.00000 0.16207 0.16249 -2.68767 D39 -0.75974 0.00002 0.00000 0.16907 0.16908 -0.59066 D40 1.28343 0.00009 0.00000 0.16161 0.16225 1.44568 D41 1.43306 -0.00051 0.00000 0.16053 0.15997 1.59303 D42 -2.75972 -0.00068 0.00000 0.16753 0.16657 -2.59315 D43 -0.71655 -0.00060 0.00000 0.16007 0.15974 -0.55681 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.360139 0.001800 NO RMS Displacement 0.093382 0.001200 NO Predicted change in Energy= 1.404870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.315901 1.154351 1.508068 2 6 0 -0.425574 1.439610 -0.581081 3 6 0 0.022898 0.622565 0.603803 4 1 0 0.469276 1.674197 -1.177912 5 1 0 -0.807456 2.414056 -0.255377 6 6 0 0.137467 -0.706197 0.528894 7 1 0 0.508873 -1.280836 1.375062 8 6 0 -0.316821 -1.432484 -0.713482 9 1 0 -0.473454 -2.498628 -0.510822 10 1 0 0.451090 -1.381382 -1.501906 11 6 0 -1.457013 0.720883 -1.504898 12 1 0 -2.440008 1.196023 -1.401852 13 1 0 -1.164127 0.871769 -2.550833 14 6 0 -1.619596 -0.783329 -1.224226 15 1 0 -2.394133 -0.932326 -0.462836 16 1 0 -1.969017 -1.282263 -2.136642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.235106 0.000000 3 C 1.089194 1.507527 0.000000 4 H 2.740119 1.100906 2.116528 0.000000 5 H 2.441009 1.096112 2.153397 1.740261 0.000000 6 C 2.110038 2.480634 1.335794 2.947806 3.353198 7 H 2.446439 3.478579 2.110437 3.905312 4.247738 8 C 3.468045 2.877200 2.464523 3.238072 3.904670 9 H 4.247735 3.939155 3.351208 4.329690 4.930646 10 H 3.938040 3.094261 2.938224 3.072762 4.188451 11 C 3.522653 1.560088 2.578065 2.174009 2.202286 12 H 4.008043 2.188823 3.227602 2.956812 2.337357 13 H 4.329551 2.178951 3.379771 2.279651 2.788365 14 C 3.868615 2.603993 2.831256 3.225673 3.438242 15 H 3.947527 3.084686 3.065524 3.937563 3.709293 16 H 4.943870 3.494365 3.886661 3.950329 4.307106 6 7 8 9 10 6 C 0.000000 7 H 1.088188 0.000000 8 C 1.509095 2.250952 0.000000 9 H 2.160334 2.450417 1.096480 0.000000 10 H 2.162956 2.879304 1.101776 1.756493 0.000000 11 C 2.952156 4.020666 2.561906 3.510103 2.839081 12 H 3.740267 4.747840 3.448308 4.279219 3.874465 13 H 3.697138 4.779674 3.066490 3.999780 2.964095 14 C 2.483273 3.396202 1.542558 2.182850 2.173134 15 H 2.728307 3.453516 2.151327 2.478833 3.062125 16 H 3.445897 4.297908 2.185796 2.521813 2.503924 11 12 13 14 15 11 C 0.000000 12 H 1.096657 0.000000 13 H 1.096598 1.747333 0.000000 14 C 1.538786 2.149991 2.169489 0.000000 15 H 2.167299 2.326741 3.021159 1.096276 0.000000 16 H 2.161907 2.627480 2.336505 1.097057 1.762046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.190109 -2.474611 -0.541702 2 6 0 -1.291301 -0.681873 0.212730 3 6 0 -0.060702 -1.448374 -0.200477 4 1 0 -1.452209 -0.869448 1.285539 5 1 0 -2.182453 -1.088985 -0.278767 6 6 0 1.160543 -0.921105 -0.078433 7 1 0 2.044844 -1.501543 -0.333888 8 6 0 1.320653 0.516883 0.350429 9 1 0 2.315586 0.896777 0.089552 10 1 0 1.234653 0.612890 1.444639 11 6 0 -1.193003 0.859593 -0.006569 12 1 0 -1.856067 1.159621 -0.826927 13 1 0 -1.575534 1.371294 0.884700 14 6 0 0.224611 1.365665 -0.326140 15 1 0 0.389957 1.332441 -1.409366 16 1 0 0.306528 2.416828 -0.023022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6332082 4.5478510 2.5650960 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9322013600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995177 -0.000157 0.001233 -0.098084 Ang= -11.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639756772 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000220449 -0.000062526 -0.000231110 2 6 0.000424325 0.001103063 -0.001155911 3 6 0.001735505 0.000627258 0.000909382 4 1 -0.000021257 0.000419400 0.000033521 5 1 -0.001293043 -0.000421217 0.000464599 6 6 -0.000966144 -0.000699716 -0.000015470 7 1 0.000221669 -0.000200831 -0.000043390 8 6 -0.001587196 -0.000327379 -0.000086361 9 1 -0.000277652 0.000104989 0.000171198 10 1 0.000398881 -0.000012987 0.000247705 11 6 -0.001538835 0.002378775 0.000098778 12 1 0.000552979 0.000880815 0.000052403 13 1 0.001051578 -0.000259112 0.000227214 14 6 0.001025131 -0.001959946 -0.001763543 15 1 0.000366262 -0.000469002 0.000559569 16 1 -0.000312651 -0.001101584 0.000531416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378775 RMS 0.000846672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003186720 RMS 0.000520529 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00089 0.00408 0.00964 0.01349 0.02044 Eigenvalues --- 0.02941 0.03085 0.03971 0.04655 0.04857 Eigenvalues --- 0.05142 0.05756 0.06187 0.07539 0.08403 Eigenvalues --- 0.08822 0.09049 0.09733 0.10237 0.11195 Eigenvalues --- 0.12495 0.15943 0.15997 0.19370 0.20115 Eigenvalues --- 0.21797 0.23489 0.24198 0.26672 0.36014 Eigenvalues --- 0.36015 0.36164 0.36208 0.36254 0.36279 Eigenvalues --- 0.37231 0.37237 0.37274 0.37309 0.38567 Eigenvalues --- 0.42295 0.476521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D11 D12 D13 D14 1 0.25705 0.25624 0.25310 0.25128 0.25047 D15 D7 D8 D9 D1 1 0.24733 0.24357 0.24276 0.23961 -0.18120 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00314 0.00118 0.00107 -0.00089 2 R2 0.05354 -0.00168 -0.00015 0.00408 3 R3 -0.00139 -0.00036 0.00040 0.00964 4 R4 -0.00150 0.00192 0.00029 0.01349 5 R5 -0.17620 -0.00446 -0.00047 0.02044 6 R6 -0.03112 -0.00209 -0.00015 0.02941 7 R7 -0.00324 0.00022 0.00067 0.03085 8 R8 0.04386 -0.00094 0.00098 0.03971 9 R9 -0.00147 0.00123 -0.00013 0.04655 10 R10 -0.00131 -0.00043 0.00056 0.04857 11 R11 -0.19656 -0.00396 0.00031 0.05142 12 R12 0.00260 0.00049 0.00067 0.05756 13 R13 0.00260 0.00101 0.00066 0.06187 14 R14 -0.01573 -0.01303 0.00103 0.07539 15 R15 0.00257 0.00080 0.00054 0.08403 16 R16 0.00264 0.00013 -0.00001 0.08822 17 A1 -0.07374 0.00158 0.00145 0.09049 18 A2 -0.03906 -0.01499 -0.00011 0.09733 19 A3 0.03376 0.01513 -0.00044 0.10237 20 A4 -0.04569 -0.00631 -0.00012 0.11195 21 A5 0.12814 0.00250 -0.00047 0.12495 22 A6 -0.00803 0.00069 -0.00008 0.15943 23 A7 0.00003 -0.01801 0.00015 0.15997 24 A8 0.00924 -0.01196 -0.00066 0.19370 25 A9 -0.00921 0.02979 0.00060 0.20115 26 A10 0.01255 -0.00921 0.00023 0.21797 27 A11 -0.01757 0.01783 0.00286 0.23489 28 A12 0.00481 -0.00878 -0.00161 0.24198 29 A13 -0.03256 -0.00813 -0.00078 0.26672 30 A14 -0.05650 0.00253 -0.00020 0.36014 31 A15 0.00848 0.00863 0.00007 0.36015 32 A16 -0.04629 -0.00336 0.00002 0.36164 33 A17 0.01092 0.00080 0.00003 0.36208 34 A18 0.11742 -0.00077 0.00015 0.36254 35 A19 0.10357 -0.00113 -0.00017 0.36279 36 A20 0.02638 0.00609 -0.00006 0.37231 37 A21 0.00474 0.00860 -0.00003 0.37237 38 A22 -0.06139 -0.00300 0.00000 0.37274 39 A23 -0.05175 -0.00093 0.00012 0.37309 40 A24 -0.02724 -0.01062 0.00121 0.38567 41 A25 0.01351 -0.00171 0.00077 0.42295 42 A26 0.15739 0.01229 0.00120 0.47652 43 A27 -0.02978 -0.00320 0.000001000.00000 44 A28 0.04667 0.00539 0.000001000.00000 45 A29 0.01333 -0.01379 0.000001000.00000 46 A30 -0.21147 0.00160 0.000001000.00000 47 D1 -0.26896 -0.18120 0.000001000.00000 48 D2 -0.27019 -0.17775 0.000001000.00000 49 D3 -0.15447 -0.16697 0.000001000.00000 50 D4 -0.15570 -0.16352 0.000001000.00000 51 D5 -0.13787 -0.16743 0.000001000.00000 52 D6 -0.13911 -0.16397 0.000001000.00000 53 D7 0.16042 0.24357 0.000001000.00000 54 D8 0.15852 0.24276 0.000001000.00000 55 D9 0.14648 0.23961 0.000001000.00000 56 D10 0.17946 0.25705 0.000001000.00000 57 D11 0.17756 0.25624 0.000001000.00000 58 D12 0.16551 0.25310 0.000001000.00000 59 D13 0.19320 0.25128 0.000001000.00000 60 D14 0.19130 0.25047 0.000001000.00000 61 D15 0.17926 0.24733 0.000001000.00000 62 D16 0.04602 -0.00285 0.000001000.00000 63 D17 0.04164 -0.00659 0.000001000.00000 64 D18 0.04689 -0.00658 0.000001000.00000 65 D19 0.04251 -0.01032 0.000001000.00000 66 D20 0.02050 0.09255 0.000001000.00000 67 D21 0.13457 0.10027 0.000001000.00000 68 D22 0.01886 0.09408 0.000001000.00000 69 D23 0.01644 0.08884 0.000001000.00000 70 D24 0.13051 0.09656 0.000001000.00000 71 D25 0.01480 0.09036 0.000001000.00000 72 D26 0.03367 -0.00379 0.000001000.00000 73 D27 -0.14007 -0.01780 0.000001000.00000 74 D28 0.03879 -0.02516 0.000001000.00000 75 D29 0.00570 -0.00772 0.000001000.00000 76 D30 -0.16804 -0.02173 0.000001000.00000 77 D31 0.01082 -0.02909 0.000001000.00000 78 D32 0.02530 -0.01179 0.000001000.00000 79 D33 -0.14844 -0.02580 0.000001000.00000 80 D34 0.03042 -0.03316 0.000001000.00000 81 D35 -0.12221 -0.16323 0.000001000.00000 82 D36 0.11729 -0.14513 0.000001000.00000 83 D37 -0.10293 -0.14802 0.000001000.00000 84 D38 -0.22043 -0.16689 0.000001000.00000 85 D39 0.01907 -0.14880 0.000001000.00000 86 D40 -0.20115 -0.15169 0.000001000.00000 87 D41 -0.10516 -0.15724 0.000001000.00000 88 D42 0.13434 -0.13915 0.000001000.00000 89 D43 -0.08588 -0.14204 0.000001000.00000 RFO step: Lambda0=7.124955096D-04 Lambda=-2.06371987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07201310 RMS(Int)= 0.00281993 Iteration 2 RMS(Cart)= 0.00346083 RMS(Int)= 0.00077645 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00077645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 -0.00016 0.00000 -0.00124 -0.00124 2.05704 R2 2.84881 0.00119 0.00000 0.00354 0.00360 2.85242 R3 2.08041 0.00005 0.00000 0.00011 0.00011 2.08052 R4 2.07135 0.00022 0.00000 -0.00041 -0.00041 2.07094 R5 2.94814 0.00014 0.00000 0.00505 0.00440 2.95253 R6 2.52428 0.00125 0.00000 0.00366 0.00405 2.52834 R7 2.05638 0.00015 0.00000 0.00035 0.00035 2.05673 R8 2.85178 0.00029 0.00000 0.00006 0.00043 2.85221 R9 2.07205 -0.00003 0.00000 -0.00100 -0.00100 2.07105 R10 2.08205 0.00010 0.00000 0.00072 0.00072 2.08277 R11 2.91501 -0.00095 0.00000 -0.00037 0.00002 2.91503 R12 2.07238 -0.00011 0.00000 -0.00059 -0.00059 2.07179 R13 2.07227 0.00003 0.00000 -0.00055 -0.00055 2.07172 R14 2.90788 0.00319 0.00000 0.02092 0.02044 2.92833 R15 2.07166 0.00019 0.00000 0.00011 0.00011 2.07177 R16 2.07314 0.00016 0.00000 0.00006 0.00006 2.07320 A1 1.87526 0.00003 0.00000 0.00052 0.00149 1.87674 A2 1.93041 0.00017 0.00000 0.00902 0.00991 1.94032 A3 1.99590 -0.00007 0.00000 -0.00787 -0.01098 1.98493 A4 1.82848 0.00029 0.00000 0.00838 0.00796 1.83644 A5 1.89077 -0.00003 0.00000 -0.00073 -0.00021 1.89056 A6 1.93390 -0.00035 0.00000 -0.00779 -0.00655 1.92735 A7 2.05776 0.00005 0.00000 0.01224 0.01298 2.07074 A8 2.10500 0.00011 0.00000 0.00752 0.00829 2.11328 A9 2.11831 -0.00013 0.00000 -0.01865 -0.02029 2.09802 A10 2.10709 -0.00007 0.00000 0.00540 0.00605 2.11314 A11 2.09334 0.00044 0.00000 -0.00736 -0.00873 2.08462 A12 2.08146 -0.00037 0.00000 0.00264 0.00328 2.08474 A13 1.93778 0.00003 0.00000 0.00565 0.00624 1.94401 A14 1.93583 -0.00046 0.00000 -0.00713 -0.00739 1.92844 A15 1.90105 0.00026 0.00000 -0.00101 -0.00156 1.89950 A16 1.85139 0.00011 0.00000 0.00257 0.00251 1.85390 A17 1.92809 -0.00021 0.00000 -0.00276 -0.00259 1.92550 A18 1.90941 0.00027 0.00000 0.00269 0.00282 1.91223 A19 1.91492 -0.00054 0.00000 -0.00593 -0.00501 1.90992 A20 1.90163 -0.00041 0.00000 -0.00960 -0.00824 1.89338 A21 1.99565 0.00005 0.00000 -0.00256 -0.00630 1.98936 A22 1.84358 0.00024 0.00000 0.00520 0.00456 1.84813 A23 1.88776 0.00061 0.00000 0.00527 0.00646 1.89421 A24 1.91420 0.00006 0.00000 0.00839 0.00939 1.92359 A25 1.96333 0.00006 0.00000 0.00468 0.00237 1.96571 A26 1.88550 -0.00061 0.00000 -0.01662 -0.01583 1.86968 A27 1.93155 -0.00038 0.00000 -0.00016 0.00012 1.93167 A28 1.91154 0.00006 0.00000 -0.00766 -0.00748 1.90405 A29 1.90342 0.00097 0.00000 0.02120 0.02225 1.92567 A30 1.86585 -0.00012 0.00000 -0.00237 -0.00270 1.86315 D1 1.55550 -0.00013 0.00000 0.11473 0.11499 1.67049 D2 -1.51650 -0.00054 0.00000 0.09626 0.09621 -1.42029 D3 -0.43066 -0.00058 0.00000 0.09994 0.09957 -0.33109 D4 2.78052 -0.00099 0.00000 0.08147 0.08079 2.86132 D5 -2.62846 -0.00020 0.00000 0.10922 0.10892 -2.51954 D6 0.58272 -0.00061 0.00000 0.09076 0.09015 0.67287 D7 1.91388 0.00044 0.00000 -0.16270 -0.16300 1.75087 D8 -2.35879 0.00021 0.00000 -0.16510 -0.16483 -2.52362 D9 -0.21027 0.00002 0.00000 -0.16330 -0.16326 -0.37353 D10 -2.27875 0.00042 0.00000 -0.16761 -0.16824 -2.44699 D11 -0.26823 0.00019 0.00000 -0.17000 -0.17007 -0.43830 D12 1.88029 -0.00001 0.00000 -0.16820 -0.16850 1.71179 D13 -0.28211 0.00056 0.00000 -0.16218 -0.16235 -0.44446 D14 1.72841 0.00033 0.00000 -0.16457 -0.16418 1.56423 D15 -2.40625 0.00014 0.00000 -0.16277 -0.16261 -2.56886 D16 0.01850 -0.00021 0.00000 -0.00628 -0.00646 0.01204 D17 3.10522 -0.00018 0.00000 0.00847 0.00827 3.11349 D18 3.08863 0.00021 0.00000 0.01283 0.01293 3.10156 D19 -0.10783 0.00024 0.00000 0.02758 0.02766 -0.08017 D20 -2.81280 0.00007 0.00000 -0.06700 -0.06703 -2.87983 D21 1.41651 0.00021 0.00000 -0.06925 -0.06938 1.34713 D22 -0.68592 -0.00001 0.00000 -0.06749 -0.06729 -0.75321 D23 0.27472 0.00011 0.00000 -0.05237 -0.05244 0.22228 D24 -1.77915 0.00025 0.00000 -0.05462 -0.05479 -1.83394 D25 2.40161 0.00003 0.00000 -0.05286 -0.05271 2.34890 D26 0.99465 -0.00062 0.00000 -0.01566 -0.01656 0.97810 D27 -1.11733 -0.00032 0.00000 0.00227 0.00188 -1.11545 D28 3.12868 0.00039 0.00000 0.01495 0.01420 -3.14031 D29 3.12740 -0.00055 0.00000 -0.01106 -0.01148 3.11593 D30 1.01542 -0.00025 0.00000 0.00686 0.00696 1.02238 D31 -1.02175 0.00046 0.00000 0.01954 0.01928 -1.00248 D32 -1.12397 -0.00038 0.00000 -0.00794 -0.00827 -1.13223 D33 3.04724 -0.00008 0.00000 0.00998 0.01017 3.05741 D34 1.01006 0.00063 0.00000 0.02266 0.02249 1.03255 D35 -0.54868 0.00037 0.00000 0.12815 0.12797 -0.42071 D36 1.54833 -0.00032 0.00000 0.10496 0.10454 1.65286 D37 -2.69852 0.00012 0.00000 0.10988 0.10971 -2.58880 D38 -2.68767 0.00057 0.00000 0.13361 0.13389 -2.55377 D39 -0.59066 -0.00012 0.00000 0.11042 0.11046 -0.48020 D40 1.44568 0.00032 0.00000 0.11535 0.11564 1.56132 D41 1.59303 -0.00008 0.00000 0.12017 0.11983 1.71286 D42 -2.59315 -0.00077 0.00000 0.09698 0.09640 -2.49675 D43 -0.55681 -0.00033 0.00000 0.10191 0.10158 -0.45523 Item Value Threshold Converged? Maximum Force 0.003187 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.279789 0.001800 NO RMS Displacement 0.072244 0.001200 NO Predicted change in Energy= 4.267203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.265306 1.173971 1.521060 2 6 0 -0.386472 1.422428 -0.612497 3 6 0 0.010143 0.633154 0.611486 4 1 0 0.513101 1.541914 -1.235884 5 1 0 -0.688938 2.441366 -0.345542 6 6 0 0.100524 -0.700420 0.552413 7 1 0 0.420928 -1.280544 1.415753 8 6 0 -0.297459 -1.415485 -0.715792 9 1 0 -0.427294 -2.490180 -0.544662 10 1 0 0.492910 -1.318348 -1.477783 11 6 0 -1.492866 0.733109 -1.473814 12 1 0 -2.464432 1.190955 -1.253794 13 1 0 -1.293334 0.945625 -2.530656 14 6 0 -1.606237 -0.795638 -1.247210 15 1 0 -2.383041 -0.990585 -0.498532 16 1 0 -1.924532 -1.295312 -2.170584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.244685 0.000000 3 C 1.088539 1.509435 0.000000 4 H 2.792405 1.100963 2.119337 0.000000 5 H 2.449710 1.095894 2.162001 1.745458 0.000000 6 C 2.116311 2.469952 1.337937 2.897635 3.361606 7 H 2.461697 3.474442 2.116088 3.873750 4.264572 8 C 3.467780 2.841188 2.460327 3.110259 3.894309 9 H 4.262969 3.913409 3.359054 4.197608 4.942494 10 H 3.905960 3.005643 2.899391 2.870544 4.100510 11 C 3.500686 1.562414 2.572451 2.175932 2.199418 12 H 3.892503 2.186953 3.148641 2.998199 2.353896 13 H 4.347172 2.174644 3.416102 2.301131 2.716111 14 C 3.878835 2.609695 2.847610 3.155293 3.483194 15 H 3.972128 3.133993 3.097741 3.917254 3.830363 16 H 4.951867 3.489896 3.898957 3.855589 4.338229 6 7 8 9 10 6 C 0.000000 7 H 1.088374 0.000000 8 C 1.509322 2.253391 0.000000 9 H 2.164580 2.454776 1.095952 0.000000 10 H 2.158124 2.894678 1.102157 1.758033 0.000000 11 C 2.949490 4.008366 2.572947 3.519710 2.855135 12 H 3.663152 4.643285 3.432019 4.266563 3.884926 13 H 3.762661 4.844447 3.140118 4.061890 3.069981 14 C 2.482085 3.381701 1.542568 2.180586 2.175502 15 H 2.712338 3.407463 2.139485 2.464926 3.055725 16 H 3.445209 4.285232 2.185916 2.512579 2.514862 11 12 13 14 15 11 C 0.000000 12 H 1.096345 0.000000 13 H 1.096308 1.749867 0.000000 14 C 1.549603 2.164046 2.185667 0.000000 15 H 2.171338 2.310014 3.010963 1.096334 0.000000 16 H 2.187765 2.704352 2.355814 1.097089 1.760354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.114746 -2.470560 -0.581303 2 6 0 -1.246747 -0.724087 0.259540 3 6 0 -0.010899 -1.452687 -0.209731 4 1 0 -1.310252 -0.848208 1.351640 5 1 0 -2.155742 -1.190914 -0.136420 6 6 0 1.190647 -0.872392 -0.111646 7 1 0 2.094882 -1.398843 -0.411257 8 6 0 1.288497 0.553332 0.373937 9 1 0 2.273535 0.982379 0.157769 10 1 0 1.166998 0.597337 1.468492 11 6 0 -1.234884 0.805028 -0.061092 12 1 0 -1.846484 0.995875 -0.950753 13 1 0 -1.727596 1.336464 0.761526 14 6 0 0.180853 1.386942 -0.302624 15 1 0 0.389398 1.387862 -1.378939 16 1 0 0.225204 2.431790 0.028931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6247342 4.5448307 2.5797385 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9061074194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.000062 0.001555 -0.019333 Ang= 2.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639297243 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000204238 -0.000098427 -0.000012124 2 6 -0.000151170 -0.000668767 -0.001081856 3 6 0.000070817 -0.001173020 -0.000059991 4 1 -0.000251090 0.000351688 -0.000362562 5 1 -0.000821938 -0.000369420 0.000404565 6 6 0.000229707 0.001237936 0.000259536 7 1 0.000097368 0.000014227 -0.000086416 8 6 -0.000358525 0.000088128 -0.000148517 9 1 -0.000121454 0.000007093 0.000389016 10 1 0.000023293 -0.000225528 0.000069433 11 6 0.000126923 -0.000298120 0.001059106 12 1 0.000383043 0.000271100 0.000142435 13 1 0.000501876 -0.000462086 -0.000125679 14 6 0.000191212 0.001145734 -0.000051609 15 1 -0.000357738 -0.000253744 -0.000280605 16 1 0.000233437 0.000433205 -0.000114733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237936 RMS 0.000462056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555825 RMS 0.000307106 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00076 0.00428 0.00964 0.01347 0.02050 Eigenvalues --- 0.02967 0.03100 0.04008 0.04652 0.04847 Eigenvalues --- 0.05166 0.05815 0.06205 0.07560 0.08361 Eigenvalues --- 0.08785 0.09067 0.09654 0.10204 0.11171 Eigenvalues --- 0.12433 0.15962 0.16006 0.19289 0.20169 Eigenvalues --- 0.21802 0.23472 0.24097 0.26599 0.36014 Eigenvalues --- 0.36015 0.36164 0.36208 0.36253 0.36279 Eigenvalues --- 0.37231 0.37237 0.37274 0.37309 0.38396 Eigenvalues --- 0.42205 0.476031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D11 D7 D12 D8 1 0.24386 0.24119 0.24035 0.23794 0.23768 D13 D14 D9 D15 D39 1 0.23711 0.23444 0.23443 0.23119 -0.19810 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00289 0.00127 0.00047 -0.00076 2 R2 0.05939 -0.00027 -0.00086 0.00428 3 R3 -0.00030 0.00013 -0.00060 0.00964 4 R4 -0.00067 0.00124 -0.00021 0.01347 5 R5 -0.20058 0.01268 -0.00005 0.02050 6 R6 -0.03534 0.00127 0.00005 0.02967 7 R7 -0.00292 0.00018 -0.00031 0.03100 8 R8 0.04972 0.00072 0.00035 0.04008 9 R9 -0.00066 0.00047 0.00003 0.04652 10 R10 -0.00012 -0.00015 0.00026 0.04847 11 R11 -0.22321 -0.00715 0.00016 0.05166 12 R12 0.00403 0.00121 0.00022 0.05815 13 R13 0.00402 0.00003 0.00027 0.06205 14 R14 -0.01761 -0.00266 0.00002 0.07560 15 R15 0.00403 0.00095 -0.00005 0.08361 16 R16 0.00414 0.00078 0.00013 0.08785 17 A1 -0.08627 -0.00883 -0.00006 0.09067 18 A2 -0.04220 -0.01151 -0.00044 0.09654 19 A3 0.04164 0.01917 -0.00010 0.10204 20 A4 -0.05221 -0.00951 0.00019 0.11171 21 A5 0.14675 0.00373 -0.00002 0.12433 22 A6 -0.01114 0.00467 0.00009 0.15962 23 A7 0.00012 -0.02213 0.00006 0.16006 24 A8 0.01142 -0.00975 0.00014 0.19289 25 A9 -0.01165 0.03152 -0.00024 0.20169 26 A10 0.01454 -0.00840 0.00064 0.21802 27 A11 -0.01912 0.01408 -0.00187 0.23472 28 A12 0.00447 -0.00575 -0.00066 0.24097 29 A13 -0.03577 -0.00354 -0.00040 0.26599 30 A14 -0.06625 0.00370 0.00001 0.36014 31 A15 0.01220 -0.00275 -0.00004 0.36015 32 A16 -0.05361 -0.00158 0.00000 0.36164 33 A17 0.00850 0.00343 -0.00005 0.36208 34 A18 0.13705 0.00092 -0.00002 0.36253 35 A19 0.11750 0.00199 0.00010 0.36279 36 A20 0.02736 0.00376 -0.00023 0.37231 37 A21 0.01072 0.00867 -0.00002 0.37237 38 A22 -0.06927 -0.00487 -0.00020 0.37274 39 A23 -0.06147 -0.00119 0.00001 0.37309 40 A24 -0.02961 -0.00932 0.00007 0.38396 41 A25 0.01848 -0.00446 -0.00018 0.42205 42 A26 0.16117 0.00111 -0.00126 0.47603 43 A27 -0.01301 0.00341 0.000001000.00000 44 A28 0.03000 0.00002 0.000001000.00000 45 A29 0.00112 -0.00368 0.000001000.00000 46 A30 -0.20520 0.00418 0.000001000.00000 47 D1 -0.27855 -0.15855 0.000001000.00000 48 D2 -0.27651 -0.15024 0.000001000.00000 49 D3 -0.14472 -0.13610 0.000001000.00000 50 D4 -0.14268 -0.12780 0.000001000.00000 51 D5 -0.12813 -0.14812 0.000001000.00000 52 D6 -0.12609 -0.13981 0.000001000.00000 53 D7 0.14692 0.24035 0.000001000.00000 54 D8 0.14238 0.23768 0.000001000.00000 55 D9 0.13198 0.23443 0.000001000.00000 56 D10 0.16594 0.24386 0.000001000.00000 57 D11 0.16140 0.24119 0.000001000.00000 58 D12 0.15100 0.23794 0.000001000.00000 59 D13 0.18018 0.23711 0.000001000.00000 60 D14 0.17564 0.23444 0.000001000.00000 61 D15 0.16525 0.23119 0.000001000.00000 62 D16 0.04096 -0.00269 0.000001000.00000 63 D17 0.03798 -0.00504 0.000001000.00000 64 D18 0.03851 -0.01153 0.000001000.00000 65 D19 0.03553 -0.01387 0.000001000.00000 66 D20 0.02536 0.06243 0.000001000.00000 67 D21 0.15698 0.06425 0.000001000.00000 68 D22 0.02116 0.06259 0.000001000.00000 69 D23 0.02268 0.06005 0.000001000.00000 70 D24 0.15430 0.06187 0.000001000.00000 71 D25 0.01848 0.06021 0.000001000.00000 72 D26 0.03469 0.04477 0.000001000.00000 73 D27 -0.11957 0.04667 0.000001000.00000 74 D28 0.03991 0.03925 0.000001000.00000 75 D29 0.00365 0.04076 0.000001000.00000 76 D30 -0.15060 0.04266 0.000001000.00000 77 D31 0.00888 0.03524 0.000001000.00000 78 D32 0.02461 0.04139 0.000001000.00000 79 D33 -0.12965 0.04329 0.000001000.00000 80 D34 0.02983 0.03587 0.000001000.00000 81 D35 -0.11275 -0.18917 0.000001000.00000 82 D36 0.12029 -0.19054 0.000001000.00000 83 D37 -0.11012 -0.18759 0.000001000.00000 84 D38 -0.22588 -0.19672 0.000001000.00000 85 D39 0.00716 -0.19810 0.000001000.00000 86 D40 -0.22325 -0.19514 0.000001000.00000 87 D41 -0.09175 -0.18511 0.000001000.00000 88 D42 0.14129 -0.18648 0.000001000.00000 89 D43 -0.08912 -0.18353 0.000001000.00000 RFO step: Lambda0=2.237611291D-04 Lambda=-2.39452689D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05003789 RMS(Int)= 0.00145961 Iteration 2 RMS(Cart)= 0.00172895 RMS(Int)= 0.00036510 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00036510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 -0.00001 0.00000 -0.00064 -0.00064 2.05640 R2 2.85242 0.00022 0.00000 -0.00105 -0.00094 2.85148 R3 2.08052 0.00003 0.00000 -0.00049 -0.00049 2.08003 R4 2.07094 -0.00002 0.00000 -0.00003 -0.00003 2.07091 R5 2.95253 -0.00156 0.00000 -0.01705 -0.01730 2.93523 R6 2.52834 -0.00117 0.00000 -0.00336 -0.00311 2.52523 R7 2.05673 -0.00005 0.00000 0.00001 0.00001 2.05673 R8 2.85221 0.00011 0.00000 -0.00251 -0.00235 2.84986 R9 2.07105 0.00007 0.00000 0.00043 0.00043 2.07148 R10 2.08277 -0.00005 0.00000 -0.00015 -0.00015 2.08262 R11 2.91503 0.00005 0.00000 0.00473 0.00479 2.91982 R12 2.07179 -0.00020 0.00000 -0.00103 -0.00103 2.07077 R13 2.07172 0.00012 0.00000 0.00071 0.00071 2.07243 R14 2.92833 -0.00129 0.00000 -0.00527 -0.00555 2.92278 R15 2.07177 0.00010 0.00000 -0.00063 -0.00063 2.07114 R16 2.07320 -0.00017 0.00000 -0.00075 -0.00075 2.07245 A1 1.87674 0.00018 0.00000 0.01093 0.01138 1.88812 A2 1.94032 -0.00003 0.00000 0.00015 0.00038 1.94069 A3 1.98493 0.00027 0.00000 -0.00508 -0.00631 1.97861 A4 1.83644 0.00026 0.00000 0.00641 0.00623 1.84267 A5 1.89056 -0.00028 0.00000 -0.00287 -0.00273 1.88783 A6 1.92735 -0.00039 0.00000 -0.00809 -0.00755 1.91980 A7 2.07074 0.00013 0.00000 0.01115 0.01132 2.08206 A8 2.11328 -0.00010 0.00000 0.00058 0.00076 2.11404 A9 2.09802 -0.00003 0.00000 -0.01154 -0.01188 2.08614 A10 2.11314 0.00013 0.00000 0.00160 0.00177 2.11491 A11 2.08462 -0.00024 0.00000 -0.00012 -0.00047 2.08415 A12 2.08474 0.00011 0.00000 -0.00146 -0.00129 2.08345 A13 1.94401 -0.00010 0.00000 -0.00383 -0.00360 1.94042 A14 1.92844 -0.00018 0.00000 -0.00111 -0.00108 1.92736 A15 1.89950 0.00017 0.00000 0.01155 0.01110 1.91060 A16 1.85390 0.00005 0.00000 -0.00101 -0.00109 1.85281 A17 1.92550 0.00011 0.00000 -0.00476 -0.00450 1.92100 A18 1.91223 -0.00006 0.00000 -0.00128 -0.00130 1.91092 A19 1.90992 -0.00020 0.00000 -0.00492 -0.00445 1.90547 A20 1.89338 -0.00018 0.00000 -0.00260 -0.00198 1.89140 A21 1.98936 0.00024 0.00000 0.00436 0.00256 1.99192 A22 1.84813 0.00023 0.00000 0.00308 0.00280 1.85094 A23 1.89421 0.00003 0.00000 -0.00101 -0.00038 1.89384 A24 1.92359 -0.00012 0.00000 0.00100 0.00144 1.92503 A25 1.96571 -0.00012 0.00000 0.00928 0.00777 1.97348 A26 1.86968 0.00010 0.00000 0.00684 0.00726 1.87693 A27 1.93167 0.00019 0.00000 -0.00797 -0.00756 1.92412 A28 1.90405 0.00003 0.00000 0.00456 0.00478 1.90884 A29 1.92567 -0.00013 0.00000 -0.00916 -0.00860 1.91707 A30 1.86315 -0.00005 0.00000 -0.00350 -0.00370 1.85945 D1 1.67049 0.00004 0.00000 0.05102 0.05114 1.72163 D2 -1.42029 -0.00004 0.00000 0.04675 0.04662 -1.37366 D3 -0.33109 -0.00035 0.00000 0.03704 0.03688 -0.29421 D4 2.86132 -0.00043 0.00000 0.03277 0.03237 2.89368 D5 -2.51954 -0.00002 0.00000 0.05181 0.05161 -2.46794 D6 0.67287 -0.00010 0.00000 0.04754 0.04709 0.71996 D7 1.75087 0.00015 0.00000 -0.10497 -0.10514 1.64573 D8 -2.52362 0.00022 0.00000 -0.10537 -0.10526 -2.62888 D9 -0.37353 0.00010 0.00000 -0.10303 -0.10312 -0.47665 D10 -2.44699 0.00035 0.00000 -0.09638 -0.09667 -2.54366 D11 -0.43830 0.00042 0.00000 -0.09678 -0.09679 -0.53509 D12 1.71179 0.00030 0.00000 -0.09443 -0.09465 1.61714 D13 -0.44446 0.00029 0.00000 -0.09468 -0.09480 -0.53925 D14 1.56423 0.00036 0.00000 -0.09507 -0.09492 1.46931 D15 -2.56886 0.00024 0.00000 -0.09273 -0.09278 -2.66164 D16 0.01204 0.00004 0.00000 0.00126 0.00122 0.01326 D17 3.11349 -0.00003 0.00000 0.00186 0.00168 3.11517 D18 3.10156 0.00013 0.00000 0.00593 0.00611 3.10768 D19 -0.08017 0.00007 0.00000 0.00653 0.00657 -0.07360 D20 -2.87983 0.00009 0.00000 -0.00187 -0.00171 -2.88154 D21 1.34713 0.00021 0.00000 0.00251 0.00258 1.34971 D22 -0.75321 0.00028 0.00000 -0.00254 -0.00221 -0.75542 D23 0.22228 0.00003 0.00000 -0.00121 -0.00118 0.22110 D24 -1.83394 0.00015 0.00000 0.00317 0.00310 -1.83084 D25 2.34890 0.00021 0.00000 -0.00187 -0.00169 2.34721 D26 0.97810 -0.00020 0.00000 -0.05724 -0.05744 0.92065 D27 -1.11545 -0.00023 0.00000 -0.07292 -0.07301 -1.18845 D28 -3.14031 -0.00032 0.00000 -0.06844 -0.06872 3.07415 D29 3.11593 -0.00014 0.00000 -0.05748 -0.05754 3.05839 D30 1.02238 -0.00018 0.00000 -0.07315 -0.07310 0.94928 D31 -1.00248 -0.00027 0.00000 -0.06868 -0.06882 -1.07129 D32 -1.13223 -0.00006 0.00000 -0.06224 -0.06223 -1.19446 D33 3.05741 -0.00009 0.00000 -0.07792 -0.07779 2.97962 D34 1.03255 -0.00018 0.00000 -0.07345 -0.07351 0.95904 D35 -0.42071 0.00013 0.00000 0.10696 0.10687 -0.31384 D36 1.65286 0.00020 0.00000 0.12435 0.12420 1.77706 D37 -2.58880 0.00008 0.00000 0.11751 0.11758 -2.47123 D38 -2.55377 0.00021 0.00000 0.11108 0.11114 -2.44263 D39 -0.48020 0.00028 0.00000 0.12847 0.12847 -0.35173 D40 1.56132 0.00015 0.00000 0.12164 0.12185 1.68317 D41 1.71286 -0.00002 0.00000 0.10742 0.10721 1.82007 D42 -2.49675 0.00005 0.00000 0.12481 0.12453 -2.37221 D43 -0.45523 -0.00008 0.00000 0.11798 0.11792 -0.33731 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.216121 0.001800 NO RMS Displacement 0.050018 0.001200 NO Predicted change in Energy= 1.366701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.260618 1.190716 1.518223 2 6 0 -0.368930 1.409598 -0.632041 3 6 0 0.012409 0.643663 0.610864 4 1 0 0.518083 1.475690 -1.280416 5 1 0 -0.636424 2.445059 -0.392849 6 6 0 0.091422 -0.689490 0.564597 7 1 0 0.394330 -1.266526 1.436285 8 6 0 -0.294610 -1.410768 -0.702307 9 1 0 -0.434259 -2.482764 -0.520835 10 1 0 0.509158 -1.328741 -1.451842 11 6 0 -1.512101 0.739290 -1.442258 12 1 0 -2.471035 1.174632 -1.139428 13 1 0 -1.382802 0.996903 -2.500382 14 6 0 -1.593384 -0.795585 -1.269828 15 1 0 -2.405670 -1.040906 -0.576122 16 1 0 -1.848499 -1.264760 -2.227702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.251194 0.000000 3 C 1.088197 1.508936 0.000000 4 H 2.824867 1.100704 2.127185 0.000000 5 H 2.455657 1.095876 2.161817 1.749382 0.000000 6 C 2.114995 2.459683 1.336294 2.876477 3.357359 7 H 2.462241 3.467302 2.115658 3.862063 4.264276 8 C 3.465075 2.822220 2.457512 3.053902 3.883297 9 H 4.258529 3.894499 3.354818 4.141652 4.933629 10 H 3.902655 2.990253 2.896877 2.809680 4.083551 11 C 3.480053 1.553257 2.559021 2.165670 2.185799 12 H 3.811207 2.175201 3.084307 3.007547 2.353118 13 H 4.345985 2.165400 3.428010 2.308879 2.663819 14 C 3.893063 2.601710 2.861295 3.101144 3.490936 15 H 4.059003 3.186912 3.177077 3.921431 3.913537 16 H 4.950726 3.447818 3.893908 3.742743 4.312606 6 7 8 9 10 6 C 0.000000 7 H 1.088377 0.000000 8 C 1.508081 2.251449 0.000000 9 H 2.161096 2.448697 1.096180 0.000000 10 H 2.156194 2.891078 1.102077 1.757435 0.000000 11 C 2.939416 3.992968 2.579256 3.520284 2.891770 12 H 3.597893 4.561126 3.407666 4.231744 3.904616 13 H 3.796230 4.876337 3.195953 4.114174 3.176094 14 C 2.492979 3.390552 1.545103 2.179710 2.176711 15 H 2.767706 3.455530 2.146926 2.443045 3.057116 16 H 3.448356 4.295939 2.182365 2.529229 2.482861 11 12 13 14 15 11 C 0.000000 12 H 1.095802 0.000000 13 H 1.096681 1.751580 0.000000 14 C 1.546667 2.160793 2.184404 0.000000 15 H 2.172039 2.286962 2.983572 1.096001 0.000000 16 H 2.178601 2.742722 2.325156 1.096691 1.757347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.143510 -2.469592 -0.585117 2 6 0 -1.149286 -0.844909 0.284913 3 6 0 0.142571 -1.448619 -0.208574 4 1 0 -1.168376 -0.924581 1.382564 5 1 0 -2.014383 -1.418328 -0.066858 6 6 0 1.273512 -0.741549 -0.126675 7 1 0 2.225319 -1.162221 -0.445520 8 6 0 1.222770 0.681933 0.368734 9 1 0 2.152878 1.214589 0.138980 10 1 0 1.119646 0.704019 1.465753 11 6 0 -1.314305 0.652137 -0.094864 12 1 0 -1.885627 0.726128 -1.027011 13 1 0 -1.925541 1.138608 0.674841 14 6 0 0.022036 1.409327 -0.276619 15 1 0 0.236620 1.516357 -1.346066 16 1 0 -0.067826 2.425098 0.126948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6382755 4.5495608 2.5876431 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1525879918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998493 -0.000287 -0.000582 -0.054881 Ang= -6.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639182282 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000102645 0.000374411 -0.000168672 2 6 0.000453706 0.001486523 0.000621406 3 6 0.000516205 -0.000164328 -0.000667507 4 1 0.000512334 0.000371112 0.000236589 5 1 -0.000049445 0.000017042 0.000144717 6 6 -0.000244299 -0.000666764 0.001062471 7 1 0.000125806 -0.000018898 -0.000040583 8 6 -0.000874705 -0.000535710 -0.000405422 9 1 0.000008021 0.000033672 -0.000046822 10 1 0.000020752 0.000115008 0.000164400 11 6 -0.001411015 0.000951434 -0.000276083 12 1 0.000035366 0.000574290 -0.000081444 13 1 0.000032516 -0.000174422 0.000095074 14 6 0.000608333 -0.001492472 -0.001153314 15 1 0.000147593 -0.000123456 0.000325789 16 1 0.000016188 -0.000747443 0.000189400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492472 RMS 0.000561389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347524 RMS 0.000398460 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00060 0.00423 0.00959 0.01352 0.02053 Eigenvalues --- 0.02965 0.03091 0.04062 0.04664 0.04851 Eigenvalues --- 0.05163 0.05854 0.06150 0.07588 0.08414 Eigenvalues --- 0.08827 0.09137 0.09628 0.10213 0.11208 Eigenvalues --- 0.12417 0.15966 0.16007 0.19351 0.20307 Eigenvalues --- 0.21814 0.23482 0.24033 0.26573 0.36014 Eigenvalues --- 0.36015 0.36164 0.36208 0.36253 0.36279 Eigenvalues --- 0.37231 0.37237 0.37274 0.37308 0.38317 Eigenvalues --- 0.42181 0.475931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D10 D12 D8 D7 1 0.24272 0.24228 0.23862 0.23514 0.23470 D14 D13 D9 D15 D38 1 0.23315 0.23271 0.23104 0.22905 -0.21486 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00281 0.00090 0.00018 -0.00060 2 R2 0.06216 -0.00069 -0.00009 0.00423 3 R3 0.00019 -0.00097 -0.00023 0.00959 4 R4 -0.00024 0.00077 0.00031 0.01352 5 R5 -0.21578 0.00108 -0.00024 0.02053 6 R6 -0.03776 -0.00268 -0.00004 0.02965 7 R7 -0.00278 -0.00002 0.00038 0.03091 8 R8 0.05323 -0.00138 0.00037 0.04062 9 R9 -0.00019 0.00075 -0.00020 0.04664 10 R10 0.00044 0.00012 -0.00005 0.04851 11 R11 -0.23745 -0.00551 0.00030 0.05163 12 R12 0.00468 0.00033 0.00021 0.05854 13 R13 0.00484 0.00075 0.00032 0.06150 14 R14 -0.01988 -0.01781 0.00055 0.07588 15 R15 0.00472 0.00020 0.00004 0.08414 16 R16 0.00484 0.00044 0.00011 0.08827 17 A1 -0.09263 -0.00514 0.00079 0.09137 18 A2 -0.04360 -0.01447 0.00026 0.09628 19 A3 0.04544 0.02540 0.00009 0.10213 20 A4 -0.05461 -0.00795 -0.00035 0.11208 21 A5 0.15681 -0.00276 0.00045 0.12417 22 A6 -0.01378 0.00265 -0.00048 0.15966 23 A7 0.00138 -0.01499 -0.00018 0.16007 24 A8 0.01280 -0.01085 -0.00086 0.19351 25 A9 -0.01437 0.02502 -0.00027 0.20307 26 A10 0.01558 -0.00919 -0.00105 0.21814 27 A11 -0.01981 0.01395 0.00270 0.23482 28 A12 0.00415 -0.00550 -0.00018 0.24033 29 A13 -0.03813 -0.00707 0.00028 0.26573 30 A14 -0.07249 0.01049 0.00005 0.36014 31 A15 0.01494 -0.00615 0.00004 0.36015 32 A16 -0.05754 -0.00130 0.00026 0.36164 33 A17 0.00711 0.00274 -0.00020 0.36208 34 A18 0.14762 0.00165 0.00007 0.36253 35 A19 0.12497 0.00607 -0.00012 0.36279 36 A20 0.02749 0.00198 0.00024 0.37231 37 A21 0.01491 0.01453 -0.00007 0.37237 38 A22 -0.07359 -0.00324 0.00007 0.37274 39 A23 -0.06785 -0.00833 0.00012 0.37308 40 A24 -0.03084 -0.01207 -0.00003 0.38317 41 A25 0.02251 -0.00282 0.00112 0.42181 42 A26 0.16306 0.00647 0.00097 0.47593 43 A27 -0.00582 0.00651 0.000001000.00000 44 A28 0.01911 0.00516 0.000001000.00000 45 A29 -0.00670 -0.01860 0.000001000.00000 46 A30 -0.20282 0.00435 0.000001000.00000 47 D1 -0.28315 -0.14356 0.000001000.00000 48 D2 -0.27881 -0.12333 0.000001000.00000 49 D3 -0.13912 -0.12303 0.000001000.00000 50 D4 -0.13478 -0.10280 0.000001000.00000 51 D5 -0.12116 -0.13462 0.000001000.00000 52 D6 -0.11682 -0.11439 0.000001000.00000 53 D7 0.13565 0.23470 0.000001000.00000 54 D8 0.12954 0.23514 0.000001000.00000 55 D9 0.12062 0.23104 0.000001000.00000 56 D10 0.15558 0.24228 0.000001000.00000 57 D11 0.14946 0.24272 0.000001000.00000 58 D12 0.14055 0.23862 0.000001000.00000 59 D13 0.17005 0.23271 0.000001000.00000 60 D14 0.16393 0.23315 0.000001000.00000 61 D15 0.15502 0.22905 0.000001000.00000 62 D16 0.03915 0.00621 0.000001000.00000 63 D17 0.03703 -0.01567 0.000001000.00000 64 D18 0.03440 -0.01449 0.000001000.00000 65 D19 0.03227 -0.03637 0.000001000.00000 66 D20 0.02933 0.07354 0.000001000.00000 67 D21 0.17019 0.07292 0.000001000.00000 68 D22 0.02334 0.06819 0.000001000.00000 69 D23 0.02752 0.05196 0.000001000.00000 70 D24 0.16838 0.05134 0.000001000.00000 71 D25 0.02153 0.04661 0.000001000.00000 72 D26 0.03154 0.06150 0.000001000.00000 73 D27 -0.11808 0.05236 0.000001000.00000 74 D28 0.03467 0.04010 0.000001000.00000 75 D29 -0.00159 0.05042 0.000001000.00000 76 D30 -0.15120 0.04128 0.000001000.00000 77 D31 0.00155 0.02902 0.000001000.00000 78 D32 0.01888 0.05139 0.000001000.00000 79 D33 -0.13073 0.04225 0.000001000.00000 80 D34 0.02202 0.02999 0.000001000.00000 81 D35 -0.10194 -0.20340 0.000001000.00000 82 D36 0.13232 -0.19346 0.000001000.00000 83 D37 -0.10546 -0.19589 0.000001000.00000 84 D38 -0.22278 -0.21486 0.000001000.00000 85 D39 0.01148 -0.20492 0.000001000.00000 86 D40 -0.22630 -0.20734 0.000001000.00000 87 D41 -0.07870 -0.19955 0.000001000.00000 88 D42 0.15557 -0.18962 0.000001000.00000 89 D43 -0.08222 -0.19204 0.000001000.00000 RFO step: Lambda0=5.176545239D-05 Lambda=-9.26357760D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02964678 RMS(Int)= 0.00049881 Iteration 2 RMS(Cart)= 0.00060621 RMS(Int)= 0.00014500 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 0.00007 0.00000 -0.00004 -0.00004 2.05635 R2 2.85148 0.00015 0.00000 0.00035 0.00040 2.85188 R3 2.08003 0.00030 0.00000 0.00088 0.00088 2.08091 R4 2.07091 0.00006 0.00000 0.00007 0.00007 2.07097 R5 2.93523 0.00162 0.00000 0.00680 0.00668 2.94191 R6 2.52523 0.00098 0.00000 0.00260 0.00271 2.52794 R7 2.05673 0.00001 0.00000 0.00013 0.00013 2.05686 R8 2.84986 0.00071 0.00000 0.00112 0.00119 2.85105 R9 2.07148 -0.00004 0.00000 -0.00034 -0.00034 2.07114 R10 2.08262 -0.00009 0.00000 -0.00019 -0.00019 2.08244 R11 2.91982 -0.00035 0.00000 0.00029 0.00032 2.92014 R12 2.07077 0.00018 0.00000 0.00041 0.00041 2.07117 R13 2.07243 -0.00013 0.00000 -0.00061 -0.00061 2.07182 R14 2.92278 0.00235 0.00000 0.01414 0.01402 2.93680 R15 2.07114 0.00013 0.00000 0.00035 0.00035 2.07149 R16 2.07245 0.00015 0.00000 0.00009 0.00009 2.07254 A1 1.88812 -0.00022 0.00000 -0.00075 -0.00059 1.88753 A2 1.94069 0.00019 0.00000 0.00455 0.00469 1.94538 A3 1.97861 -0.00049 0.00000 -0.00765 -0.00814 1.97047 A4 1.84267 -0.00017 0.00000 0.00125 0.00118 1.84386 A5 1.88783 0.00044 0.00000 0.00444 0.00450 1.89233 A6 1.91980 0.00027 0.00000 -0.00117 -0.00095 1.91885 A7 2.08206 -0.00076 0.00000 -0.00043 -0.00035 2.08171 A8 2.11404 0.00005 0.00000 0.00297 0.00305 2.11709 A9 2.08614 0.00072 0.00000 -0.00209 -0.00231 2.08383 A10 2.11491 0.00008 0.00000 0.00267 0.00272 2.11763 A11 2.08415 -0.00010 0.00000 -0.00305 -0.00328 2.08087 A12 2.08345 0.00003 0.00000 0.00098 0.00103 2.08448 A13 1.94042 0.00003 0.00000 0.00337 0.00349 1.94390 A14 1.92736 -0.00017 0.00000 -0.00654 -0.00654 1.92082 A15 1.91060 0.00010 0.00000 0.00444 0.00425 1.91486 A16 1.85281 0.00004 0.00000 0.00009 0.00007 1.85288 A17 1.92100 -0.00007 0.00000 -0.00084 -0.00079 1.92021 A18 1.91092 0.00007 0.00000 -0.00078 -0.00074 1.91019 A19 1.90547 -0.00015 0.00000 -0.00485 -0.00466 1.90081 A20 1.89140 0.00003 0.00000 -0.00095 -0.00069 1.89071 A21 1.99192 -0.00014 0.00000 -0.00308 -0.00380 1.98812 A22 1.85094 -0.00007 0.00000 -0.00027 -0.00040 1.85054 A23 1.89384 0.00037 0.00000 0.00562 0.00583 1.89967 A24 1.92503 -0.00004 0.00000 0.00361 0.00381 1.92884 A25 1.97348 0.00021 0.00000 0.00281 0.00227 1.97575 A26 1.87693 -0.00037 0.00000 -0.00561 -0.00544 1.87150 A27 1.92412 -0.00033 0.00000 -0.00440 -0.00432 1.91979 A28 1.90884 -0.00008 0.00000 -0.00454 -0.00446 1.90438 A29 1.91707 0.00053 0.00000 0.01214 0.01237 1.92945 A30 1.85945 0.00001 0.00000 -0.00109 -0.00118 1.85828 D1 1.72163 -0.00028 0.00000 0.02979 0.02982 1.75144 D2 -1.37366 -0.00039 0.00000 0.01871 0.01869 -1.35497 D3 -0.29421 -0.00005 0.00000 0.02622 0.02615 -0.26806 D4 2.89368 -0.00016 0.00000 0.01514 0.01502 2.90871 D5 -2.46794 -0.00018 0.00000 0.03005 0.02998 -2.43796 D6 0.71996 -0.00030 0.00000 0.01897 0.01885 0.73881 D7 1.64573 0.00037 0.00000 -0.06152 -0.06156 1.58418 D8 -2.62888 0.00023 0.00000 -0.06492 -0.06485 -2.69373 D9 -0.47665 0.00010 0.00000 -0.06309 -0.06306 -0.53971 D10 -2.54366 0.00009 0.00000 -0.06421 -0.06433 -2.60799 D11 -0.53509 -0.00005 0.00000 -0.06761 -0.06762 -0.60271 D12 1.61714 -0.00018 0.00000 -0.06578 -0.06583 1.55131 D13 -0.53925 0.00028 0.00000 -0.06089 -0.06093 -0.60018 D14 1.46931 0.00014 0.00000 -0.06429 -0.06422 1.40510 D15 -2.66164 0.00001 0.00000 -0.06246 -0.06243 -2.72407 D16 0.01326 -0.00015 0.00000 -0.00674 -0.00679 0.00647 D17 3.11517 -0.00007 0.00000 0.01096 0.01090 3.12607 D18 3.10768 -0.00006 0.00000 0.00446 0.00448 3.11215 D19 -0.07360 0.00002 0.00000 0.02216 0.02216 -0.05144 D20 -2.88154 -0.00008 0.00000 -0.02617 -0.02615 -2.90769 D21 1.34971 -0.00004 0.00000 -0.02426 -0.02427 1.32544 D22 -0.75542 -0.00008 0.00000 -0.02201 -0.02194 -0.77737 D23 0.22110 0.00000 0.00000 -0.00875 -0.00877 0.21233 D24 -1.83084 0.00004 0.00000 -0.00684 -0.00688 -1.83773 D25 2.34721 0.00000 0.00000 -0.00459 -0.00456 2.34265 D26 0.92065 -0.00032 0.00000 -0.02693 -0.02707 0.89358 D27 -1.18845 -0.00010 0.00000 -0.01914 -0.01919 -1.20764 D28 3.07415 0.00027 0.00000 -0.01237 -0.01251 3.06164 D29 3.05839 -0.00026 0.00000 -0.02034 -0.02041 3.03798 D30 0.94928 -0.00004 0.00000 -0.01256 -0.01253 0.93675 D31 -1.07129 0.00033 0.00000 -0.00578 -0.00585 -1.07714 D32 -1.19446 -0.00022 0.00000 -0.02117 -0.02120 -1.21566 D33 2.97962 0.00000 0.00000 -0.01338 -0.01332 2.96630 D34 0.95904 0.00038 0.00000 -0.00661 -0.00665 0.95240 D35 -0.31384 0.00027 0.00000 0.06618 0.06615 -0.24769 D36 1.77706 -0.00012 0.00000 0.05775 0.05767 1.83473 D37 -2.47123 0.00015 0.00000 0.06077 0.06075 -2.41048 D38 -2.44263 0.00028 0.00000 0.07035 0.07042 -2.37221 D39 -0.35173 -0.00010 0.00000 0.06192 0.06194 -0.28979 D40 1.68317 0.00016 0.00000 0.06495 0.06502 1.74818 D41 1.82007 0.00017 0.00000 0.06546 0.06540 1.88547 D42 -2.37221 -0.00021 0.00000 0.05704 0.05692 -2.31529 D43 -0.33731 0.00005 0.00000 0.06006 0.06000 -0.27731 Item Value Threshold Converged? Maximum Force 0.002348 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.124777 0.001800 NO RMS Displacement 0.029691 0.001200 NO Predicted change in Energy=-1.769434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.258358 1.203683 1.512525 2 6 0 -0.355383 1.405823 -0.643891 3 6 0 0.014250 0.649300 0.608535 4 1 0 0.528432 1.435541 -1.300061 5 1 0 -0.595601 2.452246 -0.424080 6 6 0 0.074878 -0.686630 0.574851 7 1 0 0.364480 -1.262339 1.452005 8 6 0 -0.293193 -1.408853 -0.697595 9 1 0 -0.428627 -2.482318 -0.522818 10 1 0 0.522499 -1.318311 -1.432989 11 6 0 -1.527521 0.745158 -1.426972 12 1 0 -2.474386 1.169055 -1.073399 13 1 0 -1.442526 1.032070 -2.481704 14 6 0 -1.586374 -0.801431 -1.286310 15 1 0 -2.407502 -1.069462 -0.611379 16 1 0 -1.813478 -1.267523 -2.252756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.251148 0.000000 3 C 1.088176 1.509148 0.000000 4 H 2.835020 1.101168 2.127275 0.000000 5 H 2.457355 1.095912 2.165370 1.750566 0.000000 6 C 2.118060 2.459434 1.337729 2.867859 3.361539 7 H 2.469046 3.468440 2.118600 3.857370 4.270784 8 C 3.466148 2.815876 2.456927 3.021360 3.882570 9 H 4.266283 3.890716 3.359037 4.107273 4.938376 10 H 3.886679 2.968882 2.880561 2.757065 4.060190 11 C 3.469906 1.556792 2.555295 2.172482 2.188245 12 H 3.762458 2.175020 3.048336 3.023128 2.366015 13 H 4.344689 2.167748 3.437774 2.333184 2.639697 14 C 3.906020 2.607683 2.873509 3.078415 3.508772 15 H 4.096945 3.215477 3.210485 3.920336 3.964908 16 H 4.957489 3.444019 3.898946 3.701179 4.320180 6 7 8 9 10 6 C 0.000000 7 H 1.088444 0.000000 8 C 1.508708 2.252727 0.000000 9 H 2.163999 2.453017 1.096000 0.000000 10 H 2.151931 2.889861 1.101978 1.757260 0.000000 11 C 2.936834 3.987257 2.587531 3.527274 2.908698 12 H 3.557954 4.510931 3.397711 4.221468 3.911216 13 H 3.820860 4.899353 3.234520 4.149235 3.238120 14 C 2.497370 3.393617 1.545272 2.179147 2.176241 15 H 2.777753 3.461017 2.143110 2.433095 3.053175 16 H 3.449447 4.297532 2.179396 2.527098 2.476163 11 12 13 14 15 11 C 0.000000 12 H 1.096018 0.000000 13 H 1.096359 1.751234 0.000000 14 C 1.554087 2.171798 2.193487 0.000000 15 H 2.175409 2.286677 2.974178 1.096186 0.000000 16 H 2.194213 2.786501 2.340545 1.096739 1.756761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108327 -2.472565 -0.583629 2 6 0 -1.222169 -0.727666 0.300879 3 6 0 -0.002285 -1.457722 -0.205508 4 1 0 -1.222297 -0.781772 1.400717 5 1 0 -2.146658 -1.221378 -0.019419 6 6 0 1.193171 -0.860618 -0.143277 7 1 0 2.097291 -1.368263 -0.474295 8 6 0 1.283582 0.555126 0.370237 9 1 0 2.261510 0.998281 0.150041 10 1 0 1.181763 0.566356 1.467444 11 6 0 -1.248250 0.771502 -0.117949 12 1 0 -1.776424 0.864086 -1.073834 13 1 0 -1.848790 1.323710 0.614459 14 6 0 0.161259 1.410624 -0.259347 15 1 0 0.398367 1.525046 -1.323448 16 1 0 0.171717 2.419026 0.171757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6224873 4.5463537 2.5860573 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9565691899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.10D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998817 -0.000433 0.000226 0.048624 Ang= -5.57 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639188448 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000097091 0.000087536 0.000018180 2 6 -0.000401804 -0.000173137 -0.000321665 3 6 -0.000141542 -0.001060653 -0.000349374 4 1 -0.000022299 0.000230376 -0.000175950 5 1 -0.000155162 -0.000177945 0.000309132 6 6 0.000277577 0.000734004 0.000449597 7 1 -0.000030721 0.000154883 -0.000014679 8 6 -0.000258464 0.000184340 -0.000218309 9 1 -0.000054921 0.000050385 0.000133124 10 1 -0.000000850 -0.000046568 -0.000064818 11 6 0.000525775 -0.000640705 0.000377840 12 1 0.000176517 -0.000044350 0.000125161 13 1 0.000077106 -0.000403246 -0.000174457 14 6 -0.000051801 0.000739378 0.000155493 15 1 -0.000149163 0.000011603 -0.000126363 16 1 0.000112660 0.000354100 -0.000122913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060653 RMS 0.000312216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258741 RMS 0.000210980 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00048 0.00437 0.00955 0.01357 0.02056 Eigenvalues --- 0.02981 0.03089 0.04086 0.04660 0.04846 Eigenvalues --- 0.05157 0.05873 0.06145 0.07604 0.08403 Eigenvalues --- 0.08813 0.09172 0.09594 0.10205 0.11219 Eigenvalues --- 0.12380 0.15976 0.16014 0.19319 0.20331 Eigenvalues --- 0.21811 0.23516 0.23990 0.26565 0.36014 Eigenvalues --- 0.36015 0.36164 0.36208 0.36254 0.36279 Eigenvalues --- 0.37232 0.37237 0.37274 0.37308 0.38285 Eigenvalues --- 0.42151 0.476001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.24721 0.24381 0.23719 0.23379 0.23345 D36 D37 D41 D7 D35 1 0.22878 0.22538 0.22343 -0.21583 0.21502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00274 -0.00007 -0.00008 -0.00048 2 R2 0.06401 -0.00163 0.00034 0.00437 3 R3 0.00064 0.00121 -0.00033 0.00955 4 R4 0.00004 -0.00043 -0.00013 0.01357 5 R5 -0.22494 -0.01673 0.00001 0.02056 6 R6 -0.03921 -0.00336 0.00016 0.02981 7 R7 -0.00269 -0.00067 -0.00017 0.03089 8 R8 0.05610 0.00040 0.00008 0.04086 9 R9 0.00006 -0.00049 0.00009 0.04660 10 R10 0.00080 0.00022 0.00009 0.04846 11 R11 -0.24726 0.00537 0.00007 0.05157 12 R12 0.00522 -0.00124 0.00007 0.05873 13 R13 0.00528 0.00030 0.00008 0.06145 14 R14 -0.01959 -0.00052 -0.00017 0.07604 15 R15 0.00525 -0.00056 -0.00031 0.08403 16 R16 0.00536 -0.00082 0.00001 0.08813 17 A1 -0.09704 0.01657 -0.00027 0.09172 18 A2 -0.04429 0.00143 -0.00008 0.09594 19 A3 0.04730 -0.02341 0.00025 0.10205 20 A4 -0.05713 0.00794 0.00013 0.11219 21 A5 0.16454 0.00445 0.00003 0.12380 22 A6 -0.01509 -0.00426 -0.00002 0.15976 23 A7 0.00150 0.01114 -0.00019 0.16014 24 A8 0.01412 0.00636 -0.00021 0.19319 25 A9 -0.01577 -0.01664 -0.00023 0.20331 26 A10 0.01652 0.00526 0.00006 0.21811 27 A11 -0.02056 -0.01020 -0.00140 0.23516 28 A12 0.00404 0.00523 0.00010 0.23990 29 A13 -0.03943 0.00190 -0.00031 0.26565 30 A14 -0.07692 -0.00975 0.00011 0.36014 31 A15 0.01717 0.01844 -0.00005 0.36015 32 A16 -0.06035 -0.00057 0.00010 0.36164 33 A17 0.00628 -0.00482 0.00001 0.36208 34 A18 0.15490 -0.00621 -0.00008 0.36254 35 A19 0.12992 -0.01314 0.00001 0.36279 36 A20 0.02765 0.00701 -0.00015 0.37232 37 A21 0.01704 -0.00423 0.00000 0.37237 38 A22 -0.07633 0.00603 -0.00008 0.37274 39 A23 -0.07090 0.00180 0.00002 0.37308 40 A24 -0.03150 0.00301 -0.00027 0.38285 41 A25 0.02440 0.00564 -0.00003 0.42151 42 A26 0.16526 0.00767 -0.00099 0.47600 43 A27 -0.00068 -0.01168 0.000001000.00000 44 A28 0.01351 0.00069 0.000001000.00000 45 A29 -0.01004 0.00108 0.000001000.00000 46 A30 -0.20179 -0.00365 0.000001000.00000 47 D1 -0.28654 0.10169 0.000001000.00000 48 D2 -0.28192 0.07412 0.000001000.00000 49 D3 -0.13535 0.08146 0.000001000.00000 50 D4 -0.13073 0.05389 0.000001000.00000 51 D5 -0.11693 0.10390 0.000001000.00000 52 D6 -0.11230 0.07634 0.000001000.00000 53 D7 0.12760 -0.21583 0.000001000.00000 54 D8 0.12033 -0.21188 0.000001000.00000 55 D9 0.11209 -0.20566 0.000001000.00000 56 D10 0.14710 -0.20671 0.000001000.00000 57 D11 0.13983 -0.20276 0.000001000.00000 58 D12 0.13159 -0.19654 0.000001000.00000 59 D13 0.16241 -0.19706 0.000001000.00000 60 D14 0.15514 -0.19311 0.000001000.00000 61 D15 0.14690 -0.18689 0.000001000.00000 62 D16 0.03713 -0.00216 0.000001000.00000 63 D17 0.03717 0.01325 0.000001000.00000 64 D18 0.03213 0.02607 0.000001000.00000 65 D19 0.03218 0.04148 0.000001000.00000 66 D20 0.02955 -0.04271 0.000001000.00000 67 D21 0.17699 -0.03701 0.000001000.00000 68 D22 0.02295 -0.03488 0.000001000.00000 69 D23 0.02976 -0.02759 0.000001000.00000 70 D24 0.17720 -0.02190 0.000001000.00000 71 D25 0.02316 -0.01976 0.000001000.00000 72 D26 0.02919 -0.10296 0.000001000.00000 73 D27 -0.11475 -0.11248 0.000001000.00000 74 D28 0.03336 -0.10636 0.000001000.00000 75 D29 -0.00464 -0.09150 0.000001000.00000 76 D30 -0.14858 -0.10102 0.000001000.00000 77 D31 -0.00048 -0.09490 0.000001000.00000 78 D32 0.01595 -0.09856 0.000001000.00000 79 D33 -0.12799 -0.10809 0.000001000.00000 80 D34 0.02012 -0.10197 0.000001000.00000 81 D35 -0.09311 0.21502 0.000001000.00000 82 D36 0.14018 0.22878 0.000001000.00000 83 D37 -0.10255 0.22538 0.000001000.00000 84 D38 -0.21971 0.23345 0.000001000.00000 85 D39 0.01357 0.24721 0.000001000.00000 86 D40 -0.22915 0.24381 0.000001000.00000 87 D41 -0.06850 0.22343 0.000001000.00000 88 D42 0.16479 0.23719 0.000001000.00000 89 D43 -0.07794 0.23379 0.000001000.00000 RFO step: Lambda0=1.255827818D-05 Lambda=-5.63537905D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01760768 RMS(Int)= 0.00020037 Iteration 2 RMS(Cart)= 0.00022470 RMS(Int)= 0.00003820 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05635 0.00008 0.00000 0.00023 0.00023 2.05659 R2 2.85188 -0.00008 0.00000 -0.00102 -0.00100 2.85088 R3 2.08091 0.00009 0.00000 0.00022 0.00022 2.08113 R4 2.07097 -0.00007 0.00000 0.00006 0.00006 2.07103 R5 2.94191 -0.00068 0.00000 -0.00697 -0.00697 2.93494 R6 2.52794 -0.00091 0.00000 -0.00239 -0.00237 2.52557 R7 2.05686 -0.00010 0.00000 -0.00029 -0.00029 2.05657 R8 2.85105 0.00024 0.00000 -0.00045 -0.00045 2.85060 R9 2.07114 -0.00002 0.00000 0.00003 0.00003 2.07117 R10 2.08244 0.00004 0.00000 0.00012 0.00012 2.08256 R11 2.92014 -0.00012 0.00000 0.00066 0.00065 2.92079 R12 2.07117 -0.00013 0.00000 -0.00044 -0.00044 2.07073 R13 2.07182 0.00007 0.00000 0.00036 0.00036 2.07218 R14 2.93680 -0.00126 0.00000 -0.00521 -0.00524 2.93156 R15 2.07149 0.00003 0.00000 -0.00021 -0.00021 2.07128 R16 2.07254 -0.00006 0.00000 -0.00022 -0.00022 2.07232 A1 1.88753 0.00011 0.00000 0.00583 0.00586 1.89339 A2 1.94538 -0.00010 0.00000 -0.00414 -0.00414 1.94125 A3 1.97047 -0.00003 0.00000 -0.00179 -0.00186 1.96861 A4 1.84386 0.00003 0.00000 0.00112 0.00112 1.84497 A5 1.89233 -0.00006 0.00000 0.00120 0.00119 1.89352 A6 1.91885 0.00007 0.00000 -0.00170 -0.00167 1.91718 A7 2.08171 -0.00012 0.00000 0.00026 0.00026 2.08197 A8 2.11709 -0.00003 0.00000 -0.00074 -0.00074 2.11636 A9 2.08383 0.00015 0.00000 0.00066 0.00064 2.08447 A10 2.11763 0.00002 0.00000 -0.00062 -0.00060 2.11703 A11 2.08087 -0.00028 0.00000 0.00027 0.00023 2.08110 A12 2.08448 0.00026 0.00000 0.00036 0.00037 2.08486 A13 1.94390 -0.00005 0.00000 -0.00169 -0.00166 1.94225 A14 1.92082 -0.00001 0.00000 -0.00100 -0.00097 1.91985 A15 1.91486 0.00008 0.00000 0.00696 0.00685 1.92170 A16 1.85288 0.00004 0.00000 -0.00075 -0.00077 1.85211 A17 1.92021 0.00002 0.00000 -0.00162 -0.00157 1.91864 A18 1.91019 -0.00007 0.00000 -0.00224 -0.00224 1.90795 A19 1.90081 -0.00011 0.00000 -0.00439 -0.00433 1.89648 A20 1.89071 0.00006 0.00000 0.00320 0.00324 1.89395 A21 1.98812 0.00027 0.00000 0.00408 0.00392 1.99204 A22 1.85054 0.00016 0.00000 0.00158 0.00156 1.85210 A23 1.89967 -0.00015 0.00000 -0.00196 -0.00190 1.89777 A24 1.92884 -0.00023 0.00000 -0.00270 -0.00268 1.92617 A25 1.97575 -0.00011 0.00000 0.00290 0.00270 1.97846 A26 1.87150 0.00009 0.00000 0.00521 0.00524 1.87674 A27 1.91979 0.00020 0.00000 -0.00369 -0.00363 1.91617 A28 1.90438 0.00001 0.00000 0.00192 0.00195 1.90633 A29 1.92945 -0.00019 0.00000 -0.00583 -0.00578 1.92367 A30 1.85828 0.00002 0.00000 -0.00027 -0.00029 1.85799 D1 1.75144 -0.00003 0.00000 0.00120 0.00120 1.75265 D2 -1.35497 -0.00004 0.00000 -0.00457 -0.00460 -1.35957 D3 -0.26806 -0.00007 0.00000 -0.00132 -0.00133 -0.26939 D4 2.90871 -0.00008 0.00000 -0.00709 -0.00712 2.90159 D5 -2.43796 -0.00006 0.00000 0.00553 0.00550 -2.43246 D6 0.73881 -0.00007 0.00000 -0.00024 -0.00030 0.73851 D7 1.58418 -0.00001 0.00000 -0.02552 -0.02553 1.55865 D8 -2.69373 0.00015 0.00000 -0.02426 -0.02425 -2.71798 D9 -0.53971 0.00008 0.00000 -0.02254 -0.02255 -0.56226 D10 -2.60799 0.00007 0.00000 -0.01853 -0.01855 -2.62653 D11 -0.60271 0.00022 0.00000 -0.01727 -0.01727 -0.61998 D12 1.55131 0.00015 0.00000 -0.01555 -0.01557 1.53574 D13 -0.60018 0.00010 0.00000 -0.01744 -0.01745 -0.61764 D14 1.40510 0.00026 0.00000 -0.01618 -0.01617 1.38892 D15 -2.72407 0.00019 0.00000 -0.01447 -0.01448 -2.73855 D16 0.00647 0.00003 0.00000 0.00096 0.00096 0.00743 D17 3.12607 -0.00003 0.00000 0.00151 0.00147 3.12754 D18 3.11215 0.00003 0.00000 0.00686 0.00689 3.11904 D19 -0.05144 -0.00002 0.00000 0.00741 0.00741 -0.04403 D20 -2.90769 0.00005 0.00000 0.00406 0.00410 -2.90359 D21 1.32544 0.00005 0.00000 0.00666 0.00668 1.33213 D22 -0.77737 0.00009 0.00000 0.00566 0.00571 -0.77165 D23 0.21233 0.00000 0.00000 0.00459 0.00460 0.21693 D24 -1.83773 -0.00001 0.00000 0.00719 0.00718 -1.83055 D25 2.34265 0.00004 0.00000 0.00619 0.00621 2.34886 D26 0.89358 0.00000 0.00000 -0.02836 -0.02836 0.86523 D27 -1.20764 0.00000 0.00000 -0.03606 -0.03606 -1.24370 D28 3.06164 -0.00018 0.00000 -0.03671 -0.03672 3.02492 D29 3.03798 0.00000 0.00000 -0.02692 -0.02691 3.01107 D30 0.93675 0.00000 0.00000 -0.03462 -0.03462 0.90214 D31 -1.07714 -0.00018 0.00000 -0.03526 -0.03528 -1.11242 D32 -1.21566 0.00001 0.00000 -0.03006 -0.03004 -1.24570 D33 2.96630 0.00001 0.00000 -0.03776 -0.03774 2.92855 D34 0.95240 -0.00017 0.00000 -0.03841 -0.03840 0.91399 D35 -0.24769 0.00000 0.00000 0.03576 0.03577 -0.21192 D36 1.83473 0.00005 0.00000 0.04549 0.04549 1.88022 D37 -2.41048 -0.00003 0.00000 0.04295 0.04297 -2.36751 D38 -2.37221 0.00007 0.00000 0.04008 0.04009 -2.33212 D39 -0.28979 0.00012 0.00000 0.04981 0.04981 -0.23998 D40 1.74818 0.00003 0.00000 0.04727 0.04729 1.79548 D41 1.88547 0.00010 0.00000 0.04083 0.04082 1.92629 D42 -2.31529 0.00015 0.00000 0.05057 0.05054 -2.26475 D43 -0.27731 0.00006 0.00000 0.04802 0.04802 -0.22929 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.068619 0.001800 NO RMS Displacement 0.017605 0.001200 NO Predicted change in Energy=-2.205115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.269406 1.209805 1.505471 2 6 0 -0.352373 1.403884 -0.649159 3 6 0 0.021261 0.652252 0.604387 4 1 0 0.525281 1.432462 -1.313794 5 1 0 -0.591297 2.450349 -0.427983 6 6 0 0.074226 -0.682920 0.578372 7 1 0 0.360434 -1.254618 1.459068 8 6 0 -0.296980 -1.410455 -0.689851 9 1 0 -0.442262 -2.481177 -0.506271 10 1 0 0.523141 -1.334093 -1.422018 11 6 0 -1.530586 0.744997 -1.417155 12 1 0 -2.471548 1.159094 -1.037866 13 1 0 -1.469577 1.043046 -2.470657 14 6 0 -1.581583 -0.800708 -1.295594 15 1 0 -2.418933 -1.084343 -0.647691 16 1 0 -1.780303 -1.251564 -2.275298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.250934 0.000000 3 C 1.088298 1.508619 0.000000 4 H 2.839595 1.101287 2.131240 0.000000 5 H 2.453161 1.095943 2.161982 1.751427 0.000000 6 C 2.116605 2.458368 1.336475 2.873776 3.357535 7 H 2.466540 3.467038 2.116996 3.864756 4.265388 8 C 3.464966 2.815179 2.455827 3.024500 3.880850 9 H 4.263440 3.888727 3.356604 4.111545 4.934398 10 H 3.886642 2.976635 2.881626 2.768672 4.068424 11 C 3.463778 1.553106 2.550189 2.170226 2.183793 12 H 3.739513 2.168391 3.027867 3.021895 2.361068 13 H 4.342978 2.167073 3.439653 2.338682 2.631424 14 C 3.913347 2.605583 2.879258 3.070221 3.507533 15 H 4.138404 3.234494 3.246229 3.930191 3.985294 16 H 4.955185 3.425598 3.893935 3.666634 4.304703 6 7 8 9 10 6 C 0.000000 7 H 1.088292 0.000000 8 C 1.508472 2.252628 0.000000 9 H 2.162622 2.451801 1.096017 0.000000 10 H 2.151072 2.886771 1.102043 1.756815 0.000000 11 C 2.931978 3.980839 2.587803 3.524536 2.922402 12 H 3.533582 4.481161 3.384145 4.201447 3.915573 13 H 3.828689 4.906214 3.250526 4.163452 3.274348 14 C 2.503463 3.400828 1.545613 2.178315 2.174936 15 H 2.807171 3.491748 2.147279 2.424535 3.052500 16 H 3.450516 4.304446 2.176956 2.536091 2.457794 11 12 13 14 15 11 C 0.000000 12 H 1.095785 0.000000 13 H 1.096550 1.752228 0.000000 14 C 1.551316 2.167783 2.189235 0.000000 15 H 2.174332 2.277721 2.958085 1.096076 0.000000 16 H 2.187469 2.796485 2.323780 1.096622 1.756393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.127483 -2.474415 -0.574182 2 6 0 -1.225873 -0.717074 0.304452 3 6 0 -0.012912 -1.459014 -0.199712 4 1 0 -1.230661 -0.762691 1.404783 5 1 0 -2.152302 -1.206541 -0.016862 6 6 0 1.185847 -0.870501 -0.146815 7 1 0 2.083784 -1.385487 -0.482787 8 6 0 1.289732 0.545260 0.363399 9 1 0 2.268208 0.981030 0.131145 10 1 0 1.202380 0.557382 1.461908 11 6 0 -1.240830 0.774897 -0.126753 12 1 0 -1.748511 0.855071 -1.094522 13 1 0 -1.854878 1.337414 0.586649 14 6 0 0.167398 1.414181 -0.248370 15 1 0 0.405745 1.563396 -1.307761 16 1 0 0.173549 2.408343 0.214430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6262181 4.5502621 2.5853729 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0397392214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000207 -0.000072 0.003178 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639195132 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000101914 0.000140116 -0.000091510 2 6 0.000362279 0.000706365 0.000084865 3 6 -0.000038316 0.000023215 -0.000081360 4 1 0.000170387 0.000128124 0.000143652 5 1 0.000021513 -0.000012886 0.000000439 6 6 -0.000134347 -0.000373780 0.000341038 7 1 0.000104699 -0.000007575 -0.000028767 8 6 -0.000182141 -0.000336944 -0.000252898 9 1 0.000021004 -0.000007900 -0.000002760 10 1 0.000026625 0.000022006 0.000088093 11 6 -0.000681739 0.000322004 -0.000086565 12 1 -0.000046514 0.000204081 -0.000114696 13 1 0.000047519 0.000017327 0.000094945 14 6 0.000198812 -0.000512158 -0.000302454 15 1 0.000065439 -0.000037137 0.000102628 16 1 -0.000037133 -0.000274859 0.000105352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706365 RMS 0.000223569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978079 RMS 0.000166731 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00036 0.00415 0.00956 0.01365 0.02055 Eigenvalues --- 0.02976 0.03079 0.04103 0.04663 0.04851 Eigenvalues --- 0.05147 0.05871 0.06120 0.07619 0.08441 Eigenvalues --- 0.08844 0.09205 0.09601 0.10219 0.11249 Eigenvalues --- 0.12385 0.15980 0.16014 0.19371 0.20386 Eigenvalues --- 0.21819 0.23544 0.23976 0.26570 0.36014 Eigenvalues --- 0.36015 0.36164 0.36208 0.36253 0.36279 Eigenvalues --- 0.37232 0.37237 0.37275 0.37308 0.38292 Eigenvalues --- 0.42153 0.476161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D38 D42 D43 1 0.24822 0.24615 0.24143 0.23816 0.23609 D36 D41 D37 D35 D8 1 0.23232 0.23137 0.23025 0.22553 -0.20677 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00270 0.00026 -0.00005 -0.00036 2 R2 0.06405 0.00005 0.00008 0.00415 3 R3 0.00072 0.00152 0.00001 0.00956 4 R4 0.00009 -0.00064 0.00016 0.01365 5 R5 -0.22738 -0.00148 -0.00003 0.02055 6 R6 -0.03976 0.00283 -0.00006 0.02976 7 R7 -0.00270 -0.00026 0.00009 0.03079 8 R8 0.05671 0.00192 0.00012 0.04103 9 R9 0.00011 -0.00002 -0.00008 0.04663 10 R10 0.00088 -0.00033 -0.00005 0.04851 11 R11 -0.24885 0.00411 0.00004 0.05147 12 R12 0.00525 -0.00003 0.00005 0.05871 13 R13 0.00541 -0.00099 0.00009 0.06120 14 R14 -0.02034 0.01939 0.00016 0.07619 15 R15 0.00531 -0.00011 0.00009 0.08441 16 R16 0.00542 -0.00071 0.00008 0.08844 17 A1 -0.09774 0.00832 0.00032 0.09205 18 A2 -0.04467 0.00711 0.00010 0.09601 19 A3 0.04755 -0.02856 -0.00004 0.10219 20 A4 -0.05728 0.00541 -0.00016 0.11249 21 A5 0.16580 0.01391 -0.00011 0.12385 22 A6 -0.01566 -0.00347 -0.00019 0.15980 23 A7 0.00175 0.00137 -0.00005 0.16014 24 A8 0.01446 0.00539 -0.00023 0.19371 25 A9 -0.01634 -0.00645 -0.00011 0.20386 26 A10 0.01662 0.00425 -0.00053 0.21819 27 A11 -0.02073 -0.00526 0.00111 0.23544 28 A12 0.00411 0.00183 -0.00008 0.23976 29 A13 -0.03992 0.00237 0.00024 0.26570 30 A14 -0.07819 -0.01478 0.00001 0.36014 31 A15 0.01813 0.01982 0.00001 0.36015 32 A16 -0.06080 -0.00160 0.00005 0.36164 33 A17 0.00605 -0.00470 -0.00006 0.36208 34 A18 0.15602 -0.00220 0.00000 0.36253 35 A19 0.13043 -0.01423 -0.00001 0.36279 36 A20 0.02777 0.00266 0.00010 0.37232 37 A21 0.01838 -0.00558 -0.00005 0.37237 38 A22 -0.07697 0.00047 0.00004 0.37275 39 A23 -0.07225 0.00838 0.00000 0.37308 40 A24 -0.03198 0.00833 0.00011 0.38292 41 A25 0.02544 0.01162 0.00047 0.42153 42 A26 0.16542 0.00182 0.00054 0.47616 43 A27 -0.00021 -0.01752 0.000001000.00000 44 A28 0.01148 -0.00439 0.000001000.00000 45 A29 -0.01155 0.01284 0.000001000.00000 46 A30 -0.20147 -0.00568 0.000001000.00000 47 D1 -0.28744 0.06608 0.000001000.00000 48 D2 -0.28290 0.05430 0.000001000.00000 49 D3 -0.13511 0.05061 0.000001000.00000 50 D4 -0.13058 0.03883 0.000001000.00000 51 D5 -0.11586 0.07117 0.000001000.00000 52 D6 -0.11132 0.05939 0.000001000.00000 53 D7 0.12469 -0.20123 0.000001000.00000 54 D8 0.11726 -0.20677 0.000001000.00000 55 D9 0.10962 -0.19783 0.000001000.00000 56 D10 0.14494 -0.19935 0.000001000.00000 57 D11 0.13751 -0.20489 0.000001000.00000 58 D12 0.12987 -0.19595 0.000001000.00000 59 D13 0.16030 -0.18704 0.000001000.00000 60 D14 0.15288 -0.19258 0.000001000.00000 61 D15 0.14524 -0.18364 0.000001000.00000 62 D16 0.03704 -0.00996 0.000001000.00000 63 D17 0.03745 0.03474 0.000001000.00000 64 D18 0.03218 0.00199 0.000001000.00000 65 D19 0.03259 0.04669 0.000001000.00000 66 D20 0.03038 -0.03339 0.000001000.00000 67 D21 0.17882 -0.02361 0.000001000.00000 68 D22 0.02354 -0.02408 0.000001000.00000 69 D23 0.03095 0.01050 0.000001000.00000 70 D24 0.17939 0.02028 0.000001000.00000 71 D25 0.02410 0.01982 0.000001000.00000 72 D26 0.02667 -0.12360 0.000001000.00000 73 D27 -0.11805 -0.12660 0.000001000.00000 74 D28 0.02976 -0.11175 0.000001000.00000 75 D29 -0.00735 -0.11051 0.000001000.00000 76 D30 -0.15207 -0.11351 0.000001000.00000 77 D31 -0.00426 -0.09867 0.000001000.00000 78 D32 0.01256 -0.11637 0.000001000.00000 79 D33 -0.13216 -0.11938 0.000001000.00000 80 D34 0.01565 -0.10453 0.000001000.00000 81 D35 -0.08877 0.22553 0.000001000.00000 82 D36 0.14563 0.23232 0.000001000.00000 83 D37 -0.09820 0.23025 0.000001000.00000 84 D38 -0.21582 0.24143 0.000001000.00000 85 D39 0.01858 0.24822 0.000001000.00000 86 D40 -0.22525 0.24615 0.000001000.00000 87 D41 -0.06350 0.23137 0.000001000.00000 88 D42 0.17090 0.23816 0.000001000.00000 89 D43 -0.07293 0.23609 0.000001000.00000 RFO step: Lambda0=7.709764931D-06 Lambda=-1.49213300D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01449961 RMS(Int)= 0.00012098 Iteration 2 RMS(Cart)= 0.00014852 RMS(Int)= 0.00003475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00002 0.00000 0.00010 0.00010 2.05669 R2 2.85088 0.00014 0.00000 0.00029 0.00030 2.85118 R3 2.08113 0.00005 0.00000 0.00027 0.00027 2.08140 R4 2.07103 -0.00002 0.00000 -0.00013 -0.00013 2.07090 R5 2.93494 0.00070 0.00000 0.00270 0.00268 2.93763 R6 2.52557 0.00053 0.00000 0.00154 0.00158 2.52715 R7 2.05657 0.00001 0.00000 0.00004 0.00004 2.05662 R8 2.85060 0.00024 0.00000 0.00054 0.00056 2.85116 R9 2.07117 0.00000 0.00000 0.00009 0.00009 2.07126 R10 2.08256 -0.00003 0.00000 -0.00015 -0.00015 2.08241 R11 2.92079 -0.00001 0.00000 0.00036 0.00035 2.92114 R12 2.07073 0.00008 0.00000 0.00023 0.00023 2.07096 R13 2.07218 -0.00008 0.00000 -0.00038 -0.00038 2.07180 R14 2.93156 0.00098 0.00000 0.00662 0.00658 2.93814 R15 2.07128 0.00002 0.00000 0.00007 0.00007 2.07135 R16 2.07232 0.00003 0.00000 -0.00008 -0.00008 2.07223 A1 1.89339 -0.00008 0.00000 -0.00042 -0.00040 1.89299 A2 1.94125 0.00011 0.00000 0.00207 0.00211 1.94335 A3 1.96861 -0.00026 0.00000 -0.00488 -0.00498 1.96363 A4 1.84497 -0.00009 0.00000 0.00028 0.00026 1.84524 A5 1.89352 0.00023 0.00000 0.00381 0.00382 1.89734 A6 1.91718 0.00011 0.00000 -0.00044 -0.00040 1.91677 A7 2.08197 -0.00029 0.00000 -0.00167 -0.00165 2.08032 A8 2.11636 0.00001 0.00000 0.00056 0.00058 2.11694 A9 2.08447 0.00028 0.00000 0.00106 0.00103 2.08550 A10 2.11703 0.00000 0.00000 0.00039 0.00038 2.11741 A11 2.08110 0.00002 0.00000 0.00025 0.00021 2.08131 A12 2.08486 -0.00002 0.00000 -0.00042 -0.00043 2.08442 A13 1.94225 0.00002 0.00000 0.00036 0.00039 1.94263 A14 1.91985 -0.00003 0.00000 -0.00309 -0.00308 1.91677 A15 1.92170 -0.00008 0.00000 0.00327 0.00320 1.92491 A16 1.85211 -0.00001 0.00000 -0.00043 -0.00044 1.85167 A17 1.91864 0.00004 0.00000 -0.00075 -0.00072 1.91791 A18 1.90795 0.00007 0.00000 0.00047 0.00048 1.90843 A19 1.89648 -0.00001 0.00000 -0.00232 -0.00226 1.89421 A20 1.89395 -0.00004 0.00000 -0.00059 -0.00054 1.89341 A21 1.99204 -0.00007 0.00000 -0.00067 -0.00083 1.99121 A22 1.85210 -0.00006 0.00000 -0.00103 -0.00106 1.85104 A23 1.89777 0.00013 0.00000 0.00236 0.00240 1.90018 A24 1.92617 0.00005 0.00000 0.00213 0.00218 1.92835 A25 1.97846 0.00015 0.00000 0.00321 0.00305 1.98151 A26 1.87674 -0.00013 0.00000 -0.00098 -0.00094 1.87580 A27 1.91617 -0.00016 0.00000 -0.00370 -0.00366 1.91250 A28 1.90633 -0.00005 0.00000 -0.00168 -0.00164 1.90469 A29 1.92367 0.00016 0.00000 0.00394 0.00400 1.92767 A30 1.85799 0.00000 0.00000 -0.00118 -0.00121 1.85678 D1 1.75265 -0.00013 0.00000 0.00244 0.00245 1.75510 D2 -1.35957 -0.00011 0.00000 0.00406 0.00406 -1.35551 D3 -0.26939 -0.00004 0.00000 0.00120 0.00119 -0.26820 D4 2.90159 -0.00002 0.00000 0.00281 0.00279 2.90438 D5 -2.43246 -0.00007 0.00000 0.00385 0.00384 -2.42862 D6 0.73851 -0.00005 0.00000 0.00547 0.00545 0.74396 D7 1.55865 0.00014 0.00000 -0.02597 -0.02596 1.53269 D8 -2.71798 0.00005 0.00000 -0.02871 -0.02868 -2.74666 D9 -0.56226 0.00003 0.00000 -0.02686 -0.02683 -0.58910 D10 -2.62653 0.00003 0.00000 -0.02699 -0.02701 -2.65354 D11 -0.61998 -0.00006 0.00000 -0.02973 -0.02973 -0.64971 D12 1.53574 -0.00008 0.00000 -0.02788 -0.02788 1.50786 D13 -0.61764 0.00011 0.00000 -0.02478 -0.02479 -0.64242 D14 1.38892 0.00002 0.00000 -0.02753 -0.02751 1.36141 D15 -2.73855 0.00000 0.00000 -0.02567 -0.02566 -2.76421 D16 0.00743 -0.00004 0.00000 -0.00298 -0.00298 0.00445 D17 3.12754 0.00001 0.00000 0.00928 0.00927 3.13681 D18 3.11904 -0.00006 0.00000 -0.00467 -0.00466 3.11439 D19 -0.04403 -0.00002 0.00000 0.00759 0.00759 -0.03644 D20 -2.90359 -0.00003 0.00000 -0.00290 -0.00289 -2.90647 D21 1.33213 0.00000 0.00000 -0.00066 -0.00066 1.33147 D22 -0.77165 -0.00002 0.00000 -0.00136 -0.00133 -0.77298 D23 0.21693 0.00002 0.00000 0.00913 0.00914 0.22607 D24 -1.83055 0.00004 0.00000 0.01138 0.01137 -1.81918 D25 2.34886 0.00003 0.00000 0.01068 0.01070 2.35956 D26 0.86523 -0.00009 0.00000 -0.02171 -0.02172 0.84350 D27 -1.24370 -0.00004 0.00000 -0.02092 -0.02092 -1.26462 D28 3.02492 0.00012 0.00000 -0.01706 -0.01708 3.00784 D29 3.01107 -0.00008 0.00000 -0.01956 -0.01957 2.99149 D30 0.90214 -0.00004 0.00000 -0.01878 -0.01877 0.88337 D31 -1.11242 0.00012 0.00000 -0.01491 -0.01493 -1.12736 D32 -1.24570 -0.00004 0.00000 -0.02024 -0.02023 -1.26594 D33 2.92855 0.00001 0.00000 -0.01945 -0.01943 2.90912 D34 0.91399 0.00016 0.00000 -0.01559 -0.01559 0.89840 D35 -0.21192 0.00007 0.00000 0.03436 0.03438 -0.17755 D36 1.88022 -0.00002 0.00000 0.03403 0.03402 1.91424 D37 -2.36751 0.00004 0.00000 0.03388 0.03389 -2.33362 D38 -2.33212 0.00003 0.00000 0.03605 0.03608 -2.29604 D39 -0.23998 -0.00006 0.00000 0.03572 0.03572 -0.20426 D40 1.79548 0.00001 0.00000 0.03557 0.03559 1.83107 D41 1.92629 0.00000 0.00000 0.03474 0.03474 1.96103 D42 -2.26475 -0.00009 0.00000 0.03441 0.03438 -2.23037 D43 -0.22929 -0.00002 0.00000 0.03426 0.03425 -0.19504 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.057333 0.001800 NO RMS Displacement 0.014493 0.001200 NO Predicted change in Energy=-3.404962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.275695 1.216181 1.499731 2 6 0 -0.348300 1.404503 -0.653866 3 6 0 0.022232 0.655210 0.602192 4 1 0 0.527920 1.421709 -1.321020 5 1 0 -0.578592 2.454125 -0.438938 6 6 0 0.067811 -0.681174 0.582320 7 1 0 0.355780 -1.250561 1.463967 8 6 0 -0.299098 -1.412573 -0.685284 9 1 0 -0.448851 -2.482217 -0.498755 10 1 0 0.527763 -1.341754 -1.410271 11 6 0 -1.537585 0.747912 -1.409536 12 1 0 -2.472612 1.154261 -1.007527 13 1 0 -1.497582 1.060896 -2.459497 14 6 0 -1.577205 -0.802870 -1.305125 15 1 0 -2.422785 -1.098899 -0.673600 16 1 0 -1.756286 -1.248737 -2.290832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.250070 0.000000 3 C 1.088351 1.508780 0.000000 4 H 2.839454 1.101432 2.131194 0.000000 5 H 2.453722 1.095872 2.163571 1.751662 0.000000 6 C 2.117738 2.459950 1.337309 2.873416 3.360194 7 H 2.468301 3.468474 2.117988 3.863524 4.268349 8 C 3.466269 2.817680 2.456944 3.020144 3.884605 9 H 4.265801 3.891113 3.358192 4.107413 4.938409 10 H 3.882613 2.980195 2.879833 2.764904 4.071389 11 C 3.459926 1.554524 2.547287 2.174430 2.184694 12 H 3.720667 2.168040 3.010729 3.028696 2.366485 13 H 4.340981 2.167768 3.442144 2.351378 2.620742 14 C 3.921355 2.608992 2.884797 3.062769 3.515043 15 H 4.167104 3.251292 3.268432 3.934371 4.009999 16 H 4.957130 3.420784 3.893293 3.645465 4.304377 6 7 8 9 10 6 C 0.000000 7 H 1.088315 0.000000 8 C 1.508769 2.252641 0.000000 9 H 2.163196 2.452894 1.096065 0.000000 10 H 2.149032 2.880823 1.101962 1.756500 0.000000 11 C 2.930371 3.979415 2.593470 3.528257 2.938089 12 H 3.514283 4.459961 3.378852 4.192664 3.923589 13 H 3.838999 4.916437 3.271428 4.183060 3.312948 14 C 2.506658 3.406571 1.545800 2.177985 2.175395 15 H 2.820443 3.508934 2.146759 2.416724 3.050803 16 H 3.450284 4.308055 2.174402 2.538187 2.449678 11 12 13 14 15 11 C 0.000000 12 H 1.095905 0.000000 13 H 1.096347 1.751462 0.000000 14 C 1.554798 2.172713 2.193750 0.000000 15 H 2.176211 2.278315 2.951295 1.096113 0.000000 16 H 2.193427 2.816806 2.330189 1.096579 1.755595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.411827 -2.445918 -0.566269 2 6 0 -1.299629 -0.573400 0.310260 3 6 0 -0.180342 -1.448383 -0.197694 4 1 0 -1.300373 -0.611979 1.411016 5 1 0 -2.278049 -0.956474 -0.001002 6 6 0 1.078408 -0.998934 -0.153653 7 1 0 1.910967 -1.614582 -0.488695 8 6 0 1.346253 0.394145 0.360132 9 1 0 2.366634 0.716663 0.123147 10 1 0 1.268921 0.408359 1.459285 11 6 0 -1.146856 0.907629 -0.136683 12 1 0 -1.627133 1.027690 -1.114398 13 1 0 -1.711373 1.540412 0.558216 14 6 0 0.327400 1.391096 -0.237803 15 1 0 0.587040 1.533871 -1.293106 16 1 0 0.443787 2.369037 0.244453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141128 4.5499120 2.5812286 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8952869871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998389 -0.000322 -0.000122 0.056742 Ang= -6.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639171633 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005048 -0.000044439 0.000040117 2 6 -0.000334702 -0.000576712 -0.000205227 3 6 0.000039655 -0.000473493 0.000092487 4 1 -0.000169002 0.000062417 -0.000155318 5 1 -0.000059014 -0.000040834 0.000120159 6 6 0.000287952 0.000571463 0.000116054 7 1 -0.000095750 0.000069060 0.000048752 8 6 0.000021555 0.000126520 0.000006463 9 1 -0.000007031 0.000000217 -0.000027112 10 1 -0.000022541 0.000018524 0.000046662 11 6 0.000432949 -0.000047880 0.000160749 12 1 0.000053591 -0.000092707 0.000089247 13 1 0.000043750 -0.000215492 -0.000119369 14 6 -0.000066362 0.000408926 -0.000142252 15 1 -0.000019741 0.000086552 0.000001859 16 1 -0.000110357 0.000147878 -0.000073271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576712 RMS 0.000193499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745476 RMS 0.000145726 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00070 0.00409 0.00957 0.01371 0.02056 Eigenvalues --- 0.02982 0.03072 0.04114 0.04662 0.04850 Eigenvalues --- 0.05141 0.05878 0.06106 0.07632 0.08452 Eigenvalues --- 0.08851 0.09237 0.09587 0.10216 0.11265 Eigenvalues --- 0.12371 0.15981 0.16017 0.19384 0.20412 Eigenvalues --- 0.21832 0.23594 0.23957 0.26568 0.36014 Eigenvalues --- 0.36015 0.36164 0.36208 0.36253 0.36279 Eigenvalues --- 0.37232 0.37237 0.37275 0.37308 0.38295 Eigenvalues --- 0.42146 0.476341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D38 D42 D43 1 0.26051 0.25417 0.25278 0.24993 0.24359 D41 D36 D37 D35 D7 1 0.24220 0.23810 0.23176 0.23037 -0.20962 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00267 0.00050 -0.00002 -0.00070 2 R2 0.06447 0.00096 -0.00001 0.00409 3 R3 0.00086 0.00086 -0.00011 0.00957 4 R4 0.00016 -0.00017 -0.00008 0.01371 5 R5 -0.22999 -0.01929 0.00003 0.02056 6 R6 -0.04019 -0.00658 0.00011 0.02982 7 R7 -0.00268 -0.00079 -0.00001 0.03072 8 R8 0.05767 0.00439 0.00011 0.04114 9 R9 0.00020 -0.00056 0.00006 0.04662 10 R10 0.00097 -0.00105 0.00010 0.04850 11 R11 -0.25165 0.00824 0.00007 0.05141 12 R12 0.00542 -0.00077 -0.00005 0.05878 13 R13 0.00552 0.00018 0.00001 0.06106 14 R14 -0.01988 -0.00079 -0.00008 0.07632 15 R15 0.00547 -0.00051 -0.00020 0.08452 16 R16 0.00556 -0.00026 -0.00007 0.08851 17 A1 -0.09906 0.02395 -0.00021 0.09237 18 A2 -0.04472 -0.00755 -0.00010 0.09587 19 A3 0.04787 -0.01987 0.00014 0.10216 20 A4 -0.05804 0.00502 0.00021 0.11265 21 A5 0.16848 0.00768 0.00004 0.12371 22 A6 -0.01627 -0.00671 0.00009 0.15981 23 A7 0.00173 0.00564 -0.00009 0.16017 24 A8 0.01487 0.00533 0.00008 0.19384 25 A9 -0.01675 -0.01012 -0.00002 0.20412 26 A10 0.01688 0.00345 0.00047 0.21832 27 A11 -0.02085 -0.01142 -0.00092 0.23594 28 A12 0.00399 0.00815 -0.00001 0.23957 29 A13 -0.04047 0.00490 -0.00004 0.26568 30 A14 -0.07986 -0.01849 0.00002 0.36014 31 A15 0.01914 0.02532 -0.00001 0.36015 32 A16 -0.06173 -0.00230 -0.00006 0.36164 33 A17 0.00574 -0.00452 -0.00002 0.36208 34 A18 0.15823 -0.00646 -0.00001 0.36253 35 A19 0.13171 -0.01614 0.00002 0.36279 36 A20 0.02760 0.01395 -0.00006 0.37232 37 A21 0.01944 -0.00539 0.00004 0.37237 38 A22 -0.07766 0.00904 0.00001 0.37275 39 A23 -0.07324 0.00268 0.00005 0.37308 40 A24 -0.03212 -0.00337 -0.00005 0.38295 41 A25 0.02634 0.00555 -0.00001 0.42146 42 A26 0.16606 0.00658 -0.00074 0.47634 43 A27 0.00104 -0.00760 0.000001000.00000 44 A28 0.00935 -0.00604 0.000001000.00000 45 A29 -0.01257 0.00588 0.000001000.00000 46 A30 -0.20117 -0.00507 0.000001000.00000 47 D1 -0.28909 0.06793 0.000001000.00000 48 D2 -0.28396 0.03716 0.000001000.00000 49 D3 -0.13456 0.05179 0.000001000.00000 50 D4 -0.12943 0.02102 0.000001000.00000 51 D5 -0.11495 0.08121 0.000001000.00000 52 D6 -0.10982 0.05044 0.000001000.00000 53 D7 0.12132 -0.20962 0.000001000.00000 54 D8 0.11326 -0.20012 0.000001000.00000 55 D9 0.10606 -0.19767 0.000001000.00000 56 D10 0.14128 -0.18698 0.000001000.00000 57 D11 0.13322 -0.17748 0.000001000.00000 58 D12 0.12602 -0.17503 0.000001000.00000 59 D13 0.15714 -0.18035 0.000001000.00000 60 D14 0.14908 -0.17085 0.000001000.00000 61 D15 0.14188 -0.16840 0.000001000.00000 62 D16 0.03636 0.00353 0.000001000.00000 63 D17 0.03835 0.02628 0.000001000.00000 64 D18 0.03086 0.03495 0.000001000.00000 65 D19 0.03285 0.05770 0.000001000.00000 66 D20 0.03093 -0.04152 0.000001000.00000 67 D21 0.18130 -0.03011 0.000001000.00000 68 D22 0.02388 -0.02634 0.000001000.00000 69 D23 0.03296 -0.01923 0.000001000.00000 70 D24 0.18333 -0.00782 0.000001000.00000 71 D25 0.02591 -0.00405 0.000001000.00000 72 D26 0.02452 -0.12652 0.000001000.00000 73 D27 -0.11905 -0.12697 0.000001000.00000 74 D28 0.02790 -0.12063 0.000001000.00000 75 D29 -0.00974 -0.10638 0.000001000.00000 76 D30 -0.15330 -0.10683 0.000001000.00000 77 D31 -0.00636 -0.10049 0.000001000.00000 78 D32 0.01001 -0.11543 0.000001000.00000 79 D33 -0.13356 -0.11588 0.000001000.00000 80 D34 0.01339 -0.10954 0.000001000.00000 81 D35 -0.08408 0.23037 0.000001000.00000 82 D36 0.15041 0.23810 0.000001000.00000 83 D37 -0.09516 0.23176 0.000001000.00000 84 D38 -0.21288 0.25278 0.000001000.00000 85 D39 0.02161 0.26051 0.000001000.00000 86 D40 -0.22396 0.25417 0.000001000.00000 87 D41 -0.05831 0.24220 0.000001000.00000 88 D42 0.17618 0.24993 0.000001000.00000 89 D43 -0.06938 0.24359 0.000001000.00000 RFO step: Lambda0=3.829920176D-07 Lambda=-1.06667861D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311749 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 0.00001 0.00000 0.00005 0.00005 2.05673 R2 2.85118 0.00005 0.00000 0.00014 0.00015 2.85133 R3 2.08140 -0.00004 0.00000 -0.00008 -0.00008 2.08133 R4 2.07090 0.00000 0.00000 0.00007 0.00007 2.07097 R5 2.93763 -0.00057 0.00000 -0.00302 -0.00302 2.93460 R6 2.52715 -0.00068 0.00000 -0.00159 -0.00159 2.52556 R7 2.05662 -0.00002 0.00000 -0.00010 -0.00010 2.05652 R8 2.85116 0.00016 0.00000 0.00044 0.00043 2.85159 R9 2.07126 0.00000 0.00000 -0.00010 -0.00010 2.07116 R10 2.08241 -0.00005 0.00000 -0.00013 -0.00013 2.08228 R11 2.92114 0.00014 0.00000 0.00081 0.00081 2.92195 R12 2.07096 -0.00005 0.00000 -0.00013 -0.00013 2.07083 R13 2.07180 0.00006 0.00000 0.00018 0.00018 2.07197 R14 2.93814 -0.00075 0.00000 -0.00292 -0.00292 2.93522 R15 2.07135 -0.00001 0.00000 -0.00008 -0.00008 2.07128 R16 2.07223 0.00002 0.00000 0.00006 0.00006 2.07230 A1 1.89299 0.00008 0.00000 0.00294 0.00294 1.89593 A2 1.94335 -0.00015 0.00000 -0.00251 -0.00251 1.94084 A3 1.96363 0.00026 0.00000 0.00103 0.00102 1.96465 A4 1.84524 0.00006 0.00000 0.00005 0.00005 1.84529 A5 1.89734 -0.00020 0.00000 -0.00073 -0.00074 1.89660 A6 1.91677 -0.00007 0.00000 -0.00074 -0.00074 1.91604 A7 2.08032 0.00012 0.00000 0.00072 0.00072 2.08104 A8 2.11694 -0.00001 0.00000 0.00009 0.00009 2.11702 A9 2.08550 -0.00011 0.00000 -0.00071 -0.00071 2.08479 A10 2.11741 -0.00001 0.00000 -0.00003 -0.00003 2.11738 A11 2.08131 -0.00014 0.00000 -0.00114 -0.00115 2.08016 A12 2.08442 0.00014 0.00000 0.00115 0.00115 2.08557 A13 1.94263 -0.00003 0.00000 0.00046 0.00046 1.94309 A14 1.91677 -0.00006 0.00000 -0.00099 -0.00099 1.91579 A15 1.92491 0.00014 0.00000 0.00150 0.00150 1.92641 A16 1.85167 0.00002 0.00000 -0.00016 -0.00016 1.85151 A17 1.91791 -0.00004 0.00000 -0.00008 -0.00008 1.91784 A18 1.90843 -0.00004 0.00000 -0.00084 -0.00084 1.90759 A19 1.89421 -0.00002 0.00000 -0.00075 -0.00075 1.89347 A20 1.89341 0.00009 0.00000 0.00191 0.00192 1.89533 A21 1.99121 0.00004 0.00000 0.00024 0.00024 1.99144 A22 1.85104 0.00008 0.00000 0.00150 0.00150 1.85253 A23 1.90018 -0.00007 0.00000 -0.00082 -0.00081 1.89936 A24 1.92835 -0.00013 0.00000 -0.00198 -0.00198 1.92637 A25 1.98151 -0.00014 0.00000 -0.00054 -0.00054 1.98097 A26 1.87580 0.00005 0.00000 0.00083 0.00083 1.87662 A27 1.91250 0.00020 0.00000 0.00121 0.00121 1.91372 A28 1.90469 0.00001 0.00000 -0.00039 -0.00039 1.90429 A29 1.92767 -0.00010 0.00000 -0.00104 -0.00104 1.92663 A30 1.85678 -0.00001 0.00000 0.00000 0.00000 1.85679 D1 1.75510 0.00006 0.00000 0.00190 0.00190 1.75700 D2 -1.35551 0.00004 0.00000 -0.00183 -0.00183 -1.35734 D3 -0.26820 0.00002 0.00000 0.00150 0.00150 -0.26670 D4 2.90438 -0.00001 0.00000 -0.00223 -0.00223 2.90215 D5 -2.42862 0.00003 0.00000 0.00361 0.00361 -2.42501 D6 0.74396 0.00001 0.00000 -0.00012 -0.00012 0.74383 D7 1.53269 -0.00009 0.00000 -0.00600 -0.00601 1.52668 D8 -2.74666 0.00004 0.00000 -0.00363 -0.00363 -2.75029 D9 -0.58910 -0.00002 0.00000 -0.00457 -0.00458 -0.59367 D10 -2.65354 0.00004 0.00000 -0.00217 -0.00217 -2.65571 D11 -0.64971 0.00018 0.00000 0.00021 0.00021 -0.64950 D12 1.50786 0.00012 0.00000 -0.00074 -0.00074 1.50711 D13 -0.64242 -0.00003 0.00000 -0.00292 -0.00292 -0.64535 D14 1.36141 0.00010 0.00000 -0.00055 -0.00055 1.36087 D15 -2.76421 0.00004 0.00000 -0.00149 -0.00149 -2.76570 D16 0.00445 0.00007 0.00000 0.00221 0.00221 0.00666 D17 3.13681 0.00002 0.00000 -0.00077 -0.00077 3.13604 D18 3.11439 0.00009 0.00000 0.00603 0.00603 3.12042 D19 -0.03644 0.00004 0.00000 0.00305 0.00305 -0.03339 D20 -2.90647 0.00002 0.00000 -0.00242 -0.00242 -2.90889 D21 1.33147 0.00005 0.00000 -0.00188 -0.00188 1.32958 D22 -0.77298 0.00004 0.00000 -0.00116 -0.00116 -0.77414 D23 0.22607 -0.00003 0.00000 -0.00535 -0.00535 0.22071 D24 -1.81918 0.00000 0.00000 -0.00482 -0.00482 -1.82400 D25 2.35956 0.00000 0.00000 -0.00409 -0.00410 2.35547 D26 0.84350 0.00000 0.00000 -0.00318 -0.00318 0.84032 D27 -1.26462 0.00005 0.00000 -0.00292 -0.00292 -1.26754 D28 3.00784 -0.00007 0.00000 -0.00400 -0.00400 3.00384 D29 2.99149 0.00004 0.00000 -0.00165 -0.00165 2.98985 D30 0.88337 0.00008 0.00000 -0.00139 -0.00139 0.88198 D31 -1.12736 -0.00004 0.00000 -0.00247 -0.00247 -1.12982 D32 -1.26594 0.00001 0.00000 -0.00237 -0.00237 -1.26830 D33 2.90912 0.00006 0.00000 -0.00211 -0.00211 2.90701 D34 0.89840 -0.00006 0.00000 -0.00319 -0.00319 0.89521 D35 -0.17755 0.00001 0.00000 0.00596 0.00596 -0.17159 D36 1.91424 -0.00001 0.00000 0.00639 0.00639 1.92062 D37 -2.33362 -0.00008 0.00000 0.00556 0.00556 -2.32806 D38 -2.29604 0.00006 0.00000 0.00736 0.00736 -2.28868 D39 -0.20426 0.00003 0.00000 0.00778 0.00778 -0.19648 D40 1.83107 -0.00003 0.00000 0.00696 0.00696 1.83803 D41 1.96103 0.00007 0.00000 0.00714 0.00714 1.96817 D42 -2.23037 0.00005 0.00000 0.00756 0.00756 -2.22281 D43 -0.19504 -0.00002 0.00000 0.00674 0.00673 -0.18831 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.013057 0.001800 NO RMS Displacement 0.003118 0.001200 NO Predicted change in Energy=-5.139691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.277071 1.217039 1.498875 2 6 0 -0.347399 1.402235 -0.655429 3 6 0 0.024445 0.655146 0.601647 4 1 0 0.526451 1.420074 -1.325601 5 1 0 -0.577534 2.451699 -0.439379 6 6 0 0.067862 -0.680495 0.583719 7 1 0 0.351215 -1.249146 1.467270 8 6 0 -0.299105 -1.411685 -0.684261 9 1 0 -0.448864 -2.481411 -0.498514 10 1 0 0.528461 -1.340490 -1.408303 11 6 0 -1.537571 0.747346 -1.407882 12 1 0 -2.471039 1.151862 -1.000617 13 1 0 -1.502158 1.060551 -2.458039 14 6 0 -1.576511 -0.802119 -1.306750 15 1 0 -2.424016 -1.099492 -0.678513 16 1 0 -1.753001 -1.245103 -2.294261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.250619 0.000000 3 C 1.088376 1.508857 0.000000 4 H 2.842724 1.101391 2.133403 0.000000 5 H 2.451849 1.095909 2.161878 1.751691 0.000000 6 C 2.117053 2.458799 1.336467 2.875447 3.357664 7 H 2.467502 3.467526 2.117171 3.867244 4.265459 8 C 3.465293 2.814482 2.455613 3.018562 3.881138 9 H 4.265569 3.888139 3.357435 4.105715 4.935143 10 H 3.880185 2.975985 2.876890 2.761803 4.067277 11 C 3.458724 1.552925 2.546881 2.172445 2.182771 12 H 3.715349 2.166031 3.006895 3.026962 2.364304 13 H 4.341349 2.167861 3.443334 2.350941 2.620155 14 C 3.922283 2.606552 2.885943 3.059566 3.512496 15 H 4.171716 3.251386 3.273000 3.933470 4.009694 16 H 4.956936 3.416121 3.893141 3.638319 4.299844 6 7 8 9 10 6 C 0.000000 7 H 1.088263 0.000000 8 C 1.508999 2.253535 0.000000 9 H 2.163685 2.454162 1.096013 0.000000 10 H 2.148464 2.882478 1.101894 1.756298 0.000000 11 C 2.929611 3.977436 2.592073 3.526628 2.937269 12 H 3.509084 4.452014 3.374782 4.188313 3.921101 13 H 3.840377 4.917087 3.271938 4.182662 3.315171 14 C 2.508511 3.407514 1.546231 2.178268 2.175101 15 H 2.824579 3.511224 2.147731 2.417297 3.050868 16 H 3.452114 4.310088 2.175698 2.540460 2.449304 11 12 13 14 15 11 C 0.000000 12 H 1.095838 0.000000 13 H 1.096440 1.752469 0.000000 14 C 1.553251 2.170700 2.191013 0.000000 15 H 2.174529 2.274765 2.946578 1.096073 0.000000 16 H 2.191331 2.816830 2.325034 1.096613 1.755592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.261498 -2.466884 -0.565047 2 6 0 -1.260432 -0.650386 0.311169 3 6 0 -0.090696 -1.457347 -0.195963 4 1 0 -1.261340 -0.685675 1.411994 5 1 0 -2.212829 -1.093653 -0.001034 6 6 0 1.137428 -0.931871 -0.154369 7 1 0 2.005087 -1.494212 -0.493863 8 6 0 1.318697 0.475247 0.359672 9 1 0 2.317264 0.860414 0.123546 10 1 0 1.240358 0.483459 1.458747 11 6 0 -1.199524 0.834770 -0.138472 12 1 0 -1.682191 0.921207 -1.118483 13 1 0 -1.803535 1.434390 0.552764 14 6 0 0.240245 1.409272 -0.236455 15 1 0 0.490736 1.571708 -1.291086 16 1 0 0.293634 2.391142 0.248973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6211035 4.5485541 2.5829926 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9631874782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 0.000103 0.000081 -0.030702 Ang= 3.52 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.639181213 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001274 0.000032217 -0.000036343 2 6 0.000117801 0.000348621 0.000087014 3 6 -0.000055542 0.000258117 -0.000035050 4 1 0.000064743 -0.000029519 0.000046894 5 1 0.000015943 0.000030434 -0.000029003 6 6 -0.000099599 -0.000410725 -0.000064860 7 1 0.000043767 -0.000045836 -0.000031832 8 6 -0.000032607 -0.000058040 -0.000085007 9 1 -0.000000460 0.000002369 0.000022128 10 1 0.000010728 0.000015186 -0.000015307 11 6 -0.000161031 0.000009187 -0.000038956 12 1 -0.000021654 0.000045646 -0.000087079 13 1 0.000045228 0.000082763 0.000045568 14 6 0.000021849 -0.000183542 0.000133657 15 1 0.000021860 -0.000055941 0.000048180 16 1 0.000030247 -0.000040938 0.000039995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410725 RMS 0.000105765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439870 RMS 0.000076888 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00395 0.00410 0.00976 0.01355 0.02055 Eigenvalues --- 0.03023 0.03073 0.04171 0.04667 0.04877 Eigenvalues --- 0.05155 0.05884 0.06105 0.07635 0.08503 Eigenvalues --- 0.08856 0.09298 0.09599 0.10242 0.11310 Eigenvalues --- 0.12374 0.15996 0.16028 0.19395 0.20417 Eigenvalues --- 0.22001 0.23948 0.24135 0.26573 0.36014 Eigenvalues --- 0.36015 0.36166 0.36208 0.36254 0.36279 Eigenvalues --- 0.37233 0.37239 0.37276 0.37308 0.38296 Eigenvalues --- 0.42145 0.480251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D43 D37 D42 1 0.26324 0.25629 0.25282 0.25185 0.24587 D36 D38 D41 D35 D8 1 0.24490 0.22932 0.21890 0.21793 -0.19042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00266 -0.00051 -0.00003 -0.00395 2 R2 0.06457 0.00091 0.00001 0.00410 3 R3 0.00086 0.00244 0.00004 0.00976 4 R4 0.00018 0.00138 -0.00001 0.01355 5 R5 -0.23079 0.00548 0.00000 0.02055 6 R6 -0.04040 0.01940 -0.00005 0.03023 7 R7 -0.00269 -0.00002 -0.00003 0.03073 8 R8 0.05790 -0.00257 -0.00008 0.04171 9 R9 0.00020 -0.00022 -0.00001 0.04667 10 R10 0.00097 0.00014 -0.00005 0.04877 11 R11 -0.25202 -0.00569 -0.00004 0.05155 12 R12 0.00543 -0.00107 0.00004 0.05884 13 R13 0.00556 -0.00112 0.00001 0.06105 14 R14 -0.02031 0.03555 0.00001 0.07635 15 R15 0.00548 0.00135 0.00008 0.08503 16 R16 0.00559 -0.00146 0.00003 0.08856 17 A1 -0.09922 0.01334 0.00009 0.09298 18 A2 -0.04501 0.00823 0.00002 0.09599 19 A3 0.04806 -0.04142 -0.00006 0.10242 20 A4 -0.05805 0.00689 -0.00008 0.11310 21 A5 0.16857 0.01605 -0.00001 0.12374 22 A6 -0.01635 0.00051 0.00005 0.15996 23 A7 0.00182 -0.00851 0.00007 0.16028 24 A8 0.01497 0.00817 -0.00007 0.19395 25 A9 -0.01691 0.00126 -0.00001 0.20417 26 A10 0.01689 0.00639 -0.00022 0.22001 27 A11 -0.02099 -0.00331 0.00004 0.23948 28 A12 0.00411 -0.00298 0.00042 0.24135 29 A13 -0.04047 -0.00172 -0.00007 0.26573 30 A14 -0.08019 -0.01312 -0.00001 0.36014 31 A15 0.01933 0.01411 0.00001 0.36015 32 A16 -0.06187 0.00210 0.00003 0.36166 33 A17 0.00572 0.00458 0.00000 0.36208 34 A18 0.15856 -0.00676 0.00002 0.36254 35 A19 0.13192 -0.01608 -0.00002 0.36279 36 A20 0.02775 -0.00396 0.00000 0.37233 37 A21 0.01959 0.00067 -0.00002 0.37239 38 A22 -0.07790 -0.00061 0.00003 0.37276 39 A23 -0.07352 0.01207 -0.00002 0.37308 40 A24 -0.03234 0.00740 0.00006 0.38296 41 A25 0.02644 0.00915 0.00000 0.42145 42 A26 0.16613 0.00896 0.00048 0.48025 43 A27 0.00138 -0.03264 0.000001000.00000 44 A28 0.00911 0.01379 0.000001000.00000 45 A29 -0.01286 0.00297 0.000001000.00000 46 A30 -0.20127 -0.00237 0.000001000.00000 47 D1 -0.28916 0.07642 0.000001000.00000 48 D2 -0.28430 0.03843 0.000001000.00000 49 D3 -0.13437 0.05550 0.000001000.00000 50 D4 -0.12951 0.01751 0.000001000.00000 51 D5 -0.11450 0.07936 0.000001000.00000 52 D6 -0.10965 0.04137 0.000001000.00000 53 D7 0.12050 -0.17915 0.000001000.00000 54 D8 0.11273 -0.19042 0.000001000.00000 55 D9 0.10549 -0.18334 0.000001000.00000 56 D10 0.14103 -0.17779 0.000001000.00000 57 D11 0.13326 -0.18907 0.000001000.00000 58 D12 0.12602 -0.18199 0.000001000.00000 59 D13 0.15668 -0.16037 0.000001000.00000 60 D14 0.14891 -0.17164 0.000001000.00000 61 D15 0.14167 -0.16456 0.000001000.00000 62 D16 0.03654 0.00755 0.000001000.00000 63 D17 0.03825 0.01818 0.000001000.00000 64 D18 0.03136 0.04607 0.000001000.00000 65 D19 0.03307 0.05671 0.000001000.00000 66 D20 0.03076 -0.04686 0.000001000.00000 67 D21 0.18140 -0.04023 0.000001000.00000 68 D22 0.02374 -0.03237 0.000001000.00000 69 D23 0.03254 -0.03635 0.000001000.00000 70 D24 0.18318 -0.02972 0.000001000.00000 71 D25 0.02551 -0.02187 0.000001000.00000 72 D26 0.02414 -0.11950 0.000001000.00000 73 D27 -0.11919 -0.14879 0.000001000.00000 74 D28 0.02750 -0.13396 0.000001000.00000 75 D29 -0.01001 -0.10904 0.000001000.00000 76 D30 -0.15335 -0.13833 0.000001000.00000 77 D31 -0.00665 -0.12350 0.000001000.00000 78 D32 0.00961 -0.10780 0.000001000.00000 79 D33 -0.13372 -0.13709 0.000001000.00000 80 D34 0.01297 -0.12226 0.000001000.00000 81 D35 -0.08317 0.21793 0.000001000.00000 82 D36 0.15123 0.24490 0.000001000.00000 83 D37 -0.09452 0.25185 0.000001000.00000 84 D38 -0.21205 0.22932 0.000001000.00000 85 D39 0.02235 0.25629 0.000001000.00000 86 D40 -0.22341 0.26324 0.000001000.00000 87 D41 -0.05730 0.21890 0.000001000.00000 88 D42 0.17710 0.24587 0.000001000.00000 89 D43 -0.06866 0.25282 0.000001000.00000 RFO step: Lambda0=1.924561242D-07 Lambda=-2.35011713D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089465 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05673 -0.00001 0.00000 -0.00004 -0.00004 2.05670 R2 2.85133 0.00000 0.00000 0.00001 0.00001 2.85133 R3 2.08133 0.00002 0.00000 0.00007 0.00007 2.08140 R4 2.07097 0.00002 0.00000 0.00003 0.00003 2.07100 R5 2.93460 0.00021 0.00000 0.00085 0.00085 2.93545 R6 2.52556 0.00044 0.00000 0.00096 0.00096 2.52652 R7 2.05652 0.00001 0.00000 0.00003 0.00003 2.05655 R8 2.85159 -0.00010 0.00000 -0.00021 -0.00021 2.85138 R9 2.07116 0.00000 0.00000 0.00004 0.00004 2.07120 R10 2.08228 0.00002 0.00000 0.00003 0.00003 2.08231 R11 2.92195 -0.00011 0.00000 -0.00050 -0.00050 2.92145 R12 2.07083 0.00000 0.00000 -0.00002 -0.00002 2.07081 R13 2.07197 -0.00002 0.00000 -0.00005 -0.00005 2.07192 R14 2.93522 0.00034 0.00000 0.00143 0.00143 2.93665 R15 2.07128 0.00003 0.00000 0.00008 0.00008 2.07136 R16 2.07230 -0.00002 0.00000 -0.00005 -0.00005 2.07225 A1 1.89593 -0.00002 0.00000 -0.00074 -0.00074 1.89519 A2 1.94084 0.00009 0.00000 0.00103 0.00103 1.94188 A3 1.96465 -0.00017 0.00000 -0.00113 -0.00113 1.96352 A4 1.84529 -0.00003 0.00000 0.00018 0.00018 1.84547 A5 1.89660 0.00008 0.00000 0.00029 0.00029 1.89689 A6 1.91604 0.00006 0.00000 0.00042 0.00042 1.91646 A7 2.08104 -0.00009 0.00000 -0.00049 -0.00049 2.08055 A8 2.11702 0.00002 0.00000 0.00014 0.00014 2.11717 A9 2.08479 0.00007 0.00000 0.00033 0.00033 2.08512 A10 2.11738 0.00002 0.00000 0.00014 0.00014 2.11753 A11 2.08016 0.00004 0.00000 0.00032 0.00032 2.08048 A12 2.08557 -0.00007 0.00000 -0.00046 -0.00046 2.08512 A13 1.94309 0.00000 0.00000 -0.00038 -0.00038 1.94271 A14 1.91579 0.00003 0.00000 0.00019 0.00019 1.91597 A15 1.92641 -0.00008 0.00000 -0.00033 -0.00033 1.92608 A16 1.85151 0.00000 0.00000 0.00020 0.00020 1.85171 A17 1.91784 0.00003 0.00000 0.00013 0.00013 1.91797 A18 1.90759 0.00002 0.00000 0.00022 0.00022 1.90781 A19 1.89347 0.00000 0.00000 0.00005 0.00005 1.89352 A20 1.89533 -0.00006 0.00000 -0.00080 -0.00080 1.89453 A21 1.99144 0.00002 0.00000 0.00009 0.00009 1.99153 A22 1.85253 -0.00003 0.00000 -0.00042 -0.00042 1.85211 A23 1.89936 0.00002 0.00000 0.00043 0.00043 1.89979 A24 1.92637 0.00005 0.00000 0.00060 0.00060 1.92697 A25 1.98097 0.00008 0.00000 0.00034 0.00034 1.98131 A26 1.87662 -0.00004 0.00000 -0.00010 -0.00010 1.87652 A27 1.91372 -0.00010 0.00000 -0.00098 -0.00098 1.91274 A28 1.90429 0.00002 0.00000 0.00066 0.00066 1.90495 A29 1.92663 0.00001 0.00000 0.00004 0.00004 1.92667 A30 1.85679 0.00002 0.00000 0.00004 0.00004 1.85682 D1 1.75700 -0.00001 0.00000 0.00095 0.00095 1.75795 D2 -1.35734 0.00001 0.00000 0.00171 0.00171 -1.35563 D3 -0.26670 -0.00002 0.00000 0.00059 0.00059 -0.26611 D4 2.90215 0.00000 0.00000 0.00135 0.00135 2.90350 D5 -2.42501 -0.00003 0.00000 0.00009 0.00009 -2.42492 D6 0.74383 -0.00001 0.00000 0.00085 0.00085 0.74469 D7 1.52668 0.00007 0.00000 -0.00034 -0.00034 1.52634 D8 -2.75029 0.00000 0.00000 -0.00123 -0.00123 -2.75152 D9 -0.59367 0.00003 0.00000 -0.00100 -0.00100 -0.59467 D10 -2.65571 -0.00001 0.00000 -0.00180 -0.00180 -2.65751 D11 -0.64950 -0.00007 0.00000 -0.00268 -0.00268 -0.65219 D12 1.50711 -0.00005 0.00000 -0.00245 -0.00245 1.50467 D13 -0.64535 0.00003 0.00000 -0.00119 -0.00119 -0.64654 D14 1.36087 -0.00003 0.00000 -0.00208 -0.00208 1.35879 D15 -2.76570 0.00000 0.00000 -0.00184 -0.00184 -2.76754 D16 0.00666 -0.00003 0.00000 -0.00040 -0.00040 0.00627 D17 3.13604 -0.00002 0.00000 0.00011 0.00011 3.13615 D18 3.12042 -0.00005 0.00000 -0.00119 -0.00119 3.11923 D19 -0.03339 -0.00004 0.00000 -0.00068 -0.00068 -0.03407 D20 -2.90889 0.00000 0.00000 0.00060 0.00060 -2.90830 D21 1.32958 -0.00002 0.00000 0.00047 0.00047 1.33005 D22 -0.77414 -0.00001 0.00000 0.00028 0.00028 -0.77386 D23 0.22071 0.00001 0.00000 0.00109 0.00109 0.22181 D24 -1.82400 -0.00001 0.00000 0.00097 0.00096 -1.82303 D25 2.35547 0.00000 0.00000 0.00078 0.00078 2.35624 D26 0.84032 0.00003 0.00000 -0.00064 -0.00064 0.83969 D27 -1.26754 -0.00002 0.00000 -0.00161 -0.00161 -1.26916 D28 3.00384 0.00003 0.00000 -0.00109 -0.00109 3.00275 D29 2.98985 0.00000 0.00000 -0.00124 -0.00124 2.98860 D30 0.88198 -0.00005 0.00000 -0.00222 -0.00222 0.87976 D31 -1.12982 0.00000 0.00000 -0.00170 -0.00170 -1.13152 D32 -1.26830 0.00003 0.00000 -0.00080 -0.00080 -1.26911 D33 2.90701 -0.00002 0.00000 -0.00178 -0.00178 2.90523 D34 0.89521 0.00003 0.00000 -0.00126 -0.00126 0.89395 D35 -0.17159 -0.00003 0.00000 0.00097 0.00097 -0.17062 D36 1.92062 -0.00002 0.00000 0.00153 0.00153 1.92215 D37 -2.32806 0.00002 0.00000 0.00198 0.00198 -2.32608 D38 -2.28868 -0.00006 0.00000 0.00052 0.00052 -2.28816 D39 -0.19648 -0.00004 0.00000 0.00108 0.00108 -0.19539 D40 1.83803 0.00000 0.00000 0.00154 0.00154 1.83956 D41 1.96817 -0.00006 0.00000 0.00044 0.00044 1.96861 D42 -2.22281 -0.00005 0.00000 0.00100 0.00100 -2.22181 D43 -0.18831 -0.00001 0.00000 0.00145 0.00145 -0.18685 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-1.078752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.276503 1.217483 1.498645 2 6 0 -0.347199 1.403129 -0.655503 3 6 0 0.023886 0.655511 0.601487 4 1 0 0.527000 1.419375 -1.325323 5 1 0 -0.576432 2.453009 -0.440431 6 6 0 0.067540 -0.680631 0.583415 7 1 0 0.351442 -1.249449 1.466702 8 6 0 -0.299223 -1.412121 -0.684318 9 1 0 -0.449207 -2.481707 -0.497836 10 1 0 0.528410 -1.341374 -1.408351 11 6 0 -1.538056 0.747738 -1.407361 12 1 0 -2.471368 1.152201 -0.999711 13 1 0 -1.503072 1.061904 -2.457218 14 6 0 -1.576374 -0.802528 -1.306645 15 1 0 -2.424038 -1.101175 -0.679154 16 1 0 -1.751505 -1.245353 -2.294437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.250294 0.000000 3 C 1.088357 1.508861 0.000000 4 H 2.842237 1.101430 2.132888 0.000000 5 H 2.452354 1.095925 2.162631 1.751856 0.000000 6 C 2.117581 2.459468 1.336977 2.874789 3.358967 7 H 2.468276 3.468144 2.117726 3.866373 4.266884 8 C 3.465776 2.815807 2.456175 3.018427 3.882725 9 H 4.265747 3.889373 3.357747 4.105625 4.936690 10 H 3.880958 2.977544 2.877767 2.761998 4.068770 11 C 3.458056 1.553373 2.546299 2.173082 2.183489 12 H 3.714410 2.166458 3.006131 3.027807 2.365519 13 H 4.340500 2.167638 3.442736 2.351630 2.619402 14 C 3.922149 2.607639 2.885772 3.059638 3.514076 15 H 4.172757 3.253515 3.273884 3.934378 4.012837 16 H 4.956395 3.416525 3.892515 3.637519 4.300700 6 7 8 9 10 6 C 0.000000 7 H 1.088278 0.000000 8 C 1.508887 2.253156 0.000000 9 H 2.163332 2.453346 1.096032 0.000000 10 H 2.148514 2.881961 1.101910 1.756455 0.000000 11 C 2.929397 3.977335 2.592776 3.527343 2.938482 12 H 3.508791 4.451895 3.375416 4.188830 3.922189 13 H 3.840403 4.917186 3.273106 4.184135 3.317044 14 C 2.507915 3.407003 1.545966 2.178146 2.175044 15 H 2.824694 3.511406 2.147453 2.416341 3.050635 16 H 3.451068 4.309127 2.174723 2.540143 2.447934 11 12 13 14 15 11 C 0.000000 12 H 1.095828 0.000000 13 H 1.096414 1.752163 0.000000 14 C 1.554007 2.171678 2.192099 0.000000 15 H 2.175713 2.276554 2.947643 1.096115 0.000000 16 H 2.192004 2.818294 2.326296 1.096585 1.755628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.367374 -2.453086 -0.565449 2 6 0 -1.287805 -0.596312 0.311490 3 6 0 -0.153409 -1.451845 -0.196322 4 1 0 -1.288496 -0.631513 1.412356 5 1 0 -2.258768 -0.998360 0.000622 6 6 0 1.096561 -0.979265 -0.154481 7 1 0 1.939549 -1.578262 -0.493486 8 6 0 1.338306 0.418569 0.359676 9 1 0 2.352452 0.760221 0.122887 10 1 0 1.260888 0.430142 1.458802 11 6 0 -1.162945 0.885073 -0.138930 12 1 0 -1.641333 0.991826 -1.119025 13 1 0 -1.741613 1.509614 0.551878 14 6 0 0.300858 1.397669 -0.236206 15 1 0 0.558954 1.550429 -1.290492 16 1 0 0.396334 2.375658 0.250540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174459 4.5499192 2.5824271 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9363246559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.000044 -0.000010 0.021405 Ang= -2.45 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.639174599 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012961 -0.000023931 0.000013942 2 6 -0.000031294 -0.000147367 -0.000011061 3 6 -0.000002097 -0.000173328 0.000029254 4 1 -0.000038692 0.000021016 -0.000010830 5 1 -0.000010906 -0.000022953 0.000015167 6 6 0.000022280 0.000247147 0.000039759 7 1 0.000019725 0.000014765 -0.000002119 8 6 0.000073008 -0.000003198 0.000008950 9 1 -0.000002993 -0.000010771 -0.000030753 10 1 -0.000005581 -0.000001117 0.000018305 11 6 0.000053269 0.000010863 0.000018662 12 1 -0.000017322 -0.000007215 -0.000009702 13 1 0.000014041 -0.000032201 -0.000012207 14 6 -0.000033072 0.000069344 -0.000081435 15 1 0.000011499 0.000049051 0.000018075 16 1 -0.000064827 0.000009897 -0.000004008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247147 RMS 0.000056470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247870 RMS 0.000038122 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00745 0.00336 0.00840 0.01371 0.02054 Eigenvalues --- 0.03027 0.03073 0.04223 0.04668 0.04881 Eigenvalues --- 0.05167 0.05909 0.06108 0.07636 0.08531 Eigenvalues --- 0.08861 0.09376 0.09594 0.10246 0.11332 Eigenvalues --- 0.12374 0.16007 0.16056 0.19442 0.20421 Eigenvalues --- 0.22189 0.23949 0.24771 0.26699 0.36015 Eigenvalues --- 0.36015 0.36172 0.36208 0.36256 0.36284 Eigenvalues --- 0.37233 0.37240 0.37280 0.37310 0.38307 Eigenvalues --- 0.42146 0.489631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D36 D38 D41 1 0.21425 0.21161 0.21011 0.20890 0.20627 D35 D10 D40 D12 D43 1 0.20477 -0.19954 0.19839 -0.19620 0.19575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00266 0.00022 -0.00002 -0.00745 2 R2 0.06459 -0.00025 0.00002 0.00336 3 R3 0.00088 -0.00314 0.00004 0.00840 4 R4 0.00019 -0.00445 0.00002 0.01371 5 R5 -0.23086 -0.02913 0.00000 0.02054 6 R6 -0.04034 -0.03068 0.00001 0.03027 7 R7 -0.00268 -0.00068 0.00000 0.03073 8 R8 0.05791 0.01191 0.00002 0.04223 9 R9 0.00021 0.00303 0.00000 0.04668 10 R10 0.00098 -0.00530 0.00001 0.04881 11 R11 -0.25224 0.02914 0.00001 0.05167 12 R12 0.00544 0.00079 -0.00002 0.05909 13 R13 0.00556 0.00058 -0.00001 0.06108 14 R14 -0.02014 -0.00985 0.00000 0.07636 15 R15 0.00550 -0.00161 -0.00002 0.08531 16 R16 0.00560 0.00035 -0.00001 0.08861 17 A1 -0.09923 -0.00173 -0.00004 0.09376 18 A2 -0.04493 0.01338 0.00000 0.09594 19 A3 0.04801 -0.01154 0.00001 0.10246 20 A4 -0.05811 0.00774 0.00002 0.11332 21 A5 0.16879 -0.00209 -0.00001 0.12374 22 A6 -0.01637 -0.00485 -0.00001 0.16007 23 A7 0.00178 0.01530 -0.00003 0.16056 24 A8 0.01500 -0.00054 0.00004 0.19442 25 A9 -0.01691 -0.01625 0.00002 0.20421 26 A10 0.01693 -0.00287 0.00008 0.22189 27 A11 -0.02097 0.00236 0.00000 0.23949 28 A12 0.00406 0.00103 -0.00015 0.24771 29 A13 -0.04056 -0.00433 0.00010 0.26699 30 A14 -0.08023 -0.00835 0.00000 0.36015 31 A15 0.01936 0.02733 0.00000 0.36015 32 A16 -0.06192 -0.00371 -0.00002 0.36172 33 A17 0.00571 -0.02098 -0.00001 0.36208 34 A18 0.15867 0.00887 -0.00001 0.36256 35 A19 0.13200 0.00227 0.00002 0.36284 36 A20 0.02769 0.00735 0.00001 0.37233 37 A21 0.01966 -0.01444 0.00001 0.37240 38 A22 -0.07790 -0.00098 -0.00002 0.37280 39 A23 -0.07355 0.00361 0.00001 0.37310 40 A24 -0.03232 0.00305 -0.00002 0.38307 41 A25 0.02648 0.01395 0.00001 0.42146 42 A26 0.16616 0.00417 -0.00028 0.48963 43 A27 0.00138 -0.00022 0.000001000.00000 44 A28 0.00898 -0.01286 0.000001000.00000 45 A29 -0.01294 0.00073 0.000001000.00000 46 A30 -0.20117 -0.00718 0.000001000.00000 47 D1 -0.28920 0.05295 0.000001000.00000 48 D2 -0.28427 0.11297 0.000001000.00000 49 D3 -0.13425 0.03706 0.000001000.00000 50 D4 -0.12932 0.09708 0.000001000.00000 51 D5 -0.11444 0.04187 0.000001000.00000 52 D6 -0.10950 0.10189 0.000001000.00000 53 D7 0.12046 -0.18865 0.000001000.00000 54 D8 0.11254 -0.18476 0.000001000.00000 55 D9 0.10532 -0.18531 0.000001000.00000 56 D10 0.14073 -0.19954 0.000001000.00000 57 D11 0.13281 -0.19564 0.000001000.00000 58 D12 0.12559 -0.19620 0.000001000.00000 59 D13 0.15654 -0.19409 0.000001000.00000 60 D14 0.14862 -0.19020 0.000001000.00000 61 D15 0.14140 -0.19076 0.000001000.00000 62 D16 0.03648 -0.02066 0.000001000.00000 63 D17 0.03825 0.03045 0.000001000.00000 64 D18 0.03121 -0.08172 0.000001000.00000 65 D19 0.03297 -0.03061 0.000001000.00000 66 D20 0.03089 0.06494 0.000001000.00000 67 D21 0.18164 0.07732 0.000001000.00000 68 D22 0.02383 0.05427 0.000001000.00000 69 D23 0.03271 0.11506 0.000001000.00000 70 D24 0.18347 0.12744 0.000001000.00000 71 D25 0.02566 0.10439 0.000001000.00000 72 D26 0.02411 -0.14325 0.000001000.00000 73 D27 -0.11932 -0.13872 0.000001000.00000 74 D28 0.02735 -0.13239 0.000001000.00000 75 D29 -0.01014 -0.14454 0.000001000.00000 76 D30 -0.15357 -0.14000 0.000001000.00000 77 D31 -0.00690 -0.13367 0.000001000.00000 78 D32 0.00955 -0.15581 0.000001000.00000 79 D33 -0.13388 -0.15127 0.000001000.00000 80 D34 0.01279 -0.14494 0.000001000.00000 81 D35 -0.08307 0.20477 0.000001000.00000 82 D36 0.15150 0.21011 0.000001000.00000 83 D37 -0.09438 0.19425 0.000001000.00000 84 D38 -0.21212 0.20890 0.000001000.00000 85 D39 0.02246 0.21425 0.000001000.00000 86 D40 -0.22342 0.19839 0.000001000.00000 87 D41 -0.05720 0.20627 0.000001000.00000 88 D42 0.17737 0.21161 0.000001000.00000 89 D43 -0.06851 0.19575 0.000001000.00000 RFO step: Lambda0=7.428003739D-08 Lambda=-6.83381458D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073537 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05670 0.00000 0.00000 0.00001 0.00001 2.05671 R2 2.85133 0.00000 0.00000 -0.00002 -0.00002 2.85132 R3 2.08140 -0.00002 0.00000 -0.00007 -0.00007 2.08133 R4 2.07100 -0.00002 0.00000 -0.00008 -0.00008 2.07092 R5 2.93545 -0.00007 0.00000 -0.00052 -0.00052 2.93493 R6 2.52652 -0.00025 0.00000 -0.00064 -0.00064 2.52588 R7 2.05655 0.00000 0.00000 -0.00001 -0.00001 2.05654 R8 2.85138 0.00006 0.00000 0.00018 0.00018 2.85156 R9 2.07120 0.00001 0.00000 0.00005 0.00005 2.07125 R10 2.08231 -0.00002 0.00000 -0.00007 -0.00007 2.08224 R11 2.92145 0.00009 0.00000 0.00045 0.00045 2.92190 R12 2.07081 0.00001 0.00000 0.00002 0.00002 2.07084 R13 2.07192 0.00001 0.00000 0.00003 0.00003 2.07195 R14 2.93665 -0.00013 0.00000 -0.00061 -0.00061 2.93603 R15 2.07136 -0.00001 0.00000 -0.00004 -0.00004 2.07132 R16 2.07225 0.00001 0.00000 0.00002 0.00002 2.07226 A1 1.89519 -0.00001 0.00000 -0.00021 -0.00021 1.89497 A2 1.94188 -0.00003 0.00000 0.00011 0.00011 1.94199 A3 1.96352 0.00009 0.00000 0.00037 0.00037 1.96389 A4 1.84547 0.00001 0.00000 -0.00001 -0.00001 1.84546 A5 1.89689 -0.00003 0.00000 -0.00021 -0.00021 1.89668 A6 1.91646 -0.00004 0.00000 -0.00008 -0.00008 1.91638 A7 2.08055 0.00004 0.00000 0.00031 0.00031 2.08086 A8 2.11717 -0.00001 0.00000 -0.00015 -0.00015 2.11702 A9 2.08512 -0.00003 0.00000 -0.00020 -0.00020 2.08491 A10 2.11753 -0.00002 0.00000 -0.00014 -0.00014 2.11738 A11 2.08048 0.00000 0.00000 0.00014 0.00014 2.08063 A12 2.08512 0.00002 0.00000 0.00001 0.00001 2.08512 A13 1.94271 0.00000 0.00000 -0.00007 -0.00007 1.94264 A14 1.91597 -0.00001 0.00000 0.00006 0.00006 1.91604 A15 1.92608 0.00003 0.00000 0.00028 0.00028 1.92636 A16 1.85171 0.00000 0.00000 -0.00013 -0.00013 1.85158 A17 1.91797 -0.00001 0.00000 -0.00047 -0.00047 1.91750 A18 1.90781 -0.00001 0.00000 0.00032 0.00032 1.90812 A19 1.89352 0.00001 0.00000 0.00023 0.00023 1.89375 A20 1.89453 0.00003 0.00000 0.00020 0.00020 1.89473 A21 1.99153 -0.00003 0.00000 -0.00020 -0.00020 1.99133 A22 1.85211 0.00000 0.00000 0.00001 0.00001 1.85212 A23 1.89979 0.00000 0.00000 -0.00019 -0.00019 1.89960 A24 1.92697 -0.00001 0.00000 -0.00003 -0.00003 1.92695 A25 1.98131 -0.00004 0.00000 0.00021 0.00021 1.98152 A26 1.87652 0.00003 0.00000 -0.00014 -0.00014 1.87638 A27 1.91274 0.00004 0.00000 0.00049 0.00049 1.91322 A28 1.90495 -0.00002 0.00000 -0.00048 -0.00048 1.90447 A29 1.92667 0.00000 0.00000 -0.00001 -0.00001 1.92666 A30 1.85682 -0.00001 0.00000 -0.00009 -0.00009 1.85673 D1 1.75795 0.00000 0.00000 -0.00062 -0.00062 1.75732 D2 -1.35563 0.00001 0.00000 0.00115 0.00115 -1.35447 D3 -0.26611 0.00000 0.00000 -0.00055 -0.00055 -0.26666 D4 2.90350 0.00001 0.00000 0.00123 0.00123 2.90473 D5 -2.42492 0.00001 0.00000 -0.00080 -0.00080 -2.42572 D6 0.74469 0.00002 0.00000 0.00098 0.00098 0.74567 D7 1.52634 -0.00001 0.00000 -0.00038 -0.00038 1.52596 D8 -2.75152 0.00001 0.00000 -0.00015 -0.00015 -2.75167 D9 -0.59467 0.00000 0.00000 -0.00017 -0.00017 -0.59484 D10 -2.65751 0.00001 0.00000 -0.00056 -0.00056 -2.65807 D11 -0.65219 0.00004 0.00000 -0.00032 -0.00032 -0.65251 D12 1.50467 0.00003 0.00000 -0.00035 -0.00035 1.50432 D13 -0.64654 -0.00001 0.00000 -0.00073 -0.00073 -0.64727 D14 1.35879 0.00001 0.00000 -0.00049 -0.00049 1.35830 D15 -2.76754 0.00001 0.00000 -0.00052 -0.00052 -2.76806 D16 0.00627 0.00001 0.00000 -0.00053 -0.00053 0.00573 D17 3.13615 0.00001 0.00000 0.00028 0.00028 3.13643 D18 3.11923 0.00000 0.00000 -0.00234 -0.00234 3.11689 D19 -0.03407 0.00001 0.00000 -0.00152 -0.00152 -0.03559 D20 -2.90830 0.00001 0.00000 0.00214 0.00214 -2.90616 D21 1.33005 0.00001 0.00000 0.00230 0.00230 1.33235 D22 -0.77386 0.00001 0.00000 0.00169 0.00169 -0.77217 D23 0.22181 0.00001 0.00000 0.00294 0.00294 0.22475 D24 -1.82303 0.00002 0.00000 0.00310 0.00310 -1.81993 D25 2.35624 0.00001 0.00000 0.00249 0.00249 2.35873 D26 0.83969 -0.00001 0.00000 -0.00079 -0.00079 0.83890 D27 -1.26916 0.00002 0.00000 -0.00021 -0.00021 -1.26937 D28 3.00275 -0.00001 0.00000 -0.00027 -0.00027 3.00247 D29 2.98860 0.00001 0.00000 -0.00101 -0.00101 2.98760 D30 0.87976 0.00004 0.00000 -0.00043 -0.00043 0.87933 D31 -1.13152 0.00001 0.00000 -0.00049 -0.00049 -1.13201 D32 -1.26911 0.00000 0.00000 -0.00125 -0.00125 -1.27035 D33 2.90523 0.00002 0.00000 -0.00067 -0.00067 2.90457 D34 0.89395 0.00000 0.00000 -0.00073 -0.00073 0.89322 D35 -0.17062 -0.00001 0.00000 0.00013 0.00013 -0.17049 D36 1.92215 -0.00001 0.00000 -0.00026 -0.00026 1.92189 D37 -2.32608 -0.00003 0.00000 -0.00066 -0.00066 -2.32674 D38 -2.28816 0.00000 0.00000 0.00011 0.00011 -2.28804 D39 -0.19539 -0.00001 0.00000 -0.00027 -0.00027 -0.19567 D40 1.83956 -0.00003 0.00000 -0.00067 -0.00067 1.83889 D41 1.96861 0.00000 0.00000 0.00023 0.00023 1.96884 D42 -2.22181 0.00000 0.00000 -0.00016 -0.00016 -2.22197 D43 -0.18685 -0.00002 0.00000 -0.00056 -0.00056 -0.18741 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004503 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-3.045374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.276377 1.217230 1.498999 2 6 0 -0.347659 1.402843 -0.655258 3 6 0 0.023204 0.655409 0.601896 4 1 0 0.526719 1.418780 -1.324790 5 1 0 -0.576770 2.452775 -0.440527 6 6 0 0.067961 -0.680350 0.583440 7 1 0 0.353825 -1.248997 1.466200 8 6 0 -0.299227 -1.412053 -0.684160 9 1 0 -0.450207 -2.481446 -0.497206 10 1 0 0.528620 -1.342523 -1.408009 11 6 0 -1.538075 0.747804 -1.407551 12 1 0 -2.471655 1.151914 -1.000131 13 1 0 -1.502879 1.062083 -2.457381 14 6 0 -1.576238 -0.802155 -1.307065 15 1 0 -2.424034 -1.100454 -0.679621 16 1 0 -1.751656 -1.244849 -2.294876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.250488 0.000000 3 C 1.088362 1.508852 0.000000 4 H 2.842020 1.101392 2.132694 0.000000 5 H 2.452793 1.095883 2.162670 1.751786 0.000000 6 C 2.117191 2.459025 1.336636 2.873700 3.358670 7 H 2.467661 3.467697 2.117332 3.864784 4.266701 8 C 3.465636 2.815461 2.456075 3.017650 3.882433 9 H 4.265321 3.888855 3.357381 4.105002 4.936170 10 H 3.881579 2.978512 2.878697 2.762558 4.069668 11 C 3.458414 1.553097 2.546371 2.172656 2.183156 12 H 3.715049 2.166394 3.006215 3.027684 2.365583 13 H 4.340825 2.167555 3.442889 2.351438 2.619046 14 C 3.922256 2.606966 2.885627 3.058643 3.513459 15 H 4.172561 3.252449 3.273273 3.933158 4.011857 16 H 4.956636 3.416113 3.892609 3.636892 4.300162 6 7 8 9 10 6 C 0.000000 7 H 1.088275 0.000000 8 C 1.508982 2.253245 0.000000 9 H 2.163386 2.453643 1.096060 0.000000 10 H 2.148616 2.881038 1.101872 1.756362 0.000000 11 C 2.929679 3.978058 2.592879 3.527073 2.939506 12 H 3.509208 4.453146 3.375383 4.188137 3.923039 13 H 3.840599 4.917614 3.273292 4.184137 3.318178 14 C 2.508433 3.408198 1.546203 2.178035 2.175457 15 H 2.825217 3.513277 2.147538 2.415866 3.050789 16 H 3.451720 4.310309 2.175297 2.540582 2.448619 11 12 13 14 15 11 C 0.000000 12 H 1.095841 0.000000 13 H 1.096427 1.752191 0.000000 14 C 1.553682 2.171260 2.191801 0.000000 15 H 2.175055 2.275557 2.947121 1.096097 0.000000 16 H 2.191719 2.817666 2.325991 1.096595 1.755560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.302927 -2.462035 -0.565191 2 6 0 -1.271433 -0.629506 0.311467 3 6 0 -0.115369 -1.455254 -0.196754 4 1 0 -1.270522 -0.664708 1.412296 5 1 0 -2.231756 -1.056692 0.001221 6 6 0 1.121640 -0.950679 -0.154208 7 1 0 1.980079 -1.528333 -0.491464 8 6 0 1.327032 0.453321 0.359235 9 1 0 2.331562 0.821482 0.121065 10 1 0 1.250836 0.463279 1.458424 11 6 0 -1.185783 0.854473 -0.138621 12 1 0 -1.666847 0.948971 -1.118679 13 1 0 -1.780450 1.463617 0.552370 14 6 0 0.263788 1.405084 -0.236082 15 1 0 0.517179 1.564325 -1.290531 16 1 0 0.333596 2.385451 0.250261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6191966 4.5490596 2.5824614 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9459966260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000026 -0.000097 -0.013063 Ang= 1.50 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.639178123 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001932 0.000010530 -0.000005787 2 6 -0.000020748 0.000042984 0.000041165 3 6 0.000088916 0.000160200 -0.000018409 4 1 0.000012456 0.000015280 -0.000006610 5 1 -0.000010488 0.000007867 0.000029565 6 6 -0.000033770 -0.000213669 -0.000023128 7 1 -0.000036930 -0.000016868 0.000006364 8 6 -0.000044774 -0.000009910 -0.000007172 9 1 0.000023701 0.000009127 -0.000015802 10 1 0.000008503 0.000035113 -0.000022179 11 6 -0.000030291 0.000018473 -0.000033856 12 1 -0.000004263 0.000021161 -0.000024089 13 1 0.000025933 -0.000006742 -0.000000981 14 6 0.000013707 -0.000060183 0.000031068 15 1 0.000019378 -0.000000352 0.000033489 16 1 -0.000009396 -0.000013012 0.000016362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213669 RMS 0.000046624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194690 RMS 0.000026548 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00210 0.00273 0.00971 0.01374 0.02063 Eigenvalues --- 0.03016 0.03093 0.04227 0.04666 0.04879 Eigenvalues --- 0.05166 0.05915 0.06107 0.07637 0.08532 Eigenvalues --- 0.08861 0.09392 0.09596 0.10251 0.11335 Eigenvalues --- 0.12375 0.16008 0.16069 0.19450 0.20428 Eigenvalues --- 0.22203 0.23951 0.24986 0.26816 0.36015 Eigenvalues --- 0.36016 0.36177 0.36210 0.36257 0.36295 Eigenvalues --- 0.37233 0.37240 0.37282 0.37312 0.38312 Eigenvalues --- 0.42148 0.498121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.24978 0.24917 0.24217 0.24155 0.23919 D36 D37 D41 D35 D8 1 0.23227 0.23165 0.23158 0.22168 -0.18360 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00266 0.00021 -0.00005 -0.00210 2 R2 0.06459 0.00105 -0.00002 0.00273 3 R3 0.00087 0.00125 -0.00004 0.00971 4 R4 0.00018 0.00093 -0.00001 0.01374 5 R5 -0.23086 -0.00426 -0.00001 0.02063 6 R6 -0.04039 0.01417 -0.00001 0.03016 7 R7 -0.00268 0.00043 0.00002 0.03093 8 R8 0.05791 0.00039 -0.00002 0.04227 9 R9 0.00021 -0.00122 0.00000 0.04666 10 R10 0.00097 0.00076 0.00000 0.04879 11 R11 -0.25215 0.00441 0.00000 0.05166 12 R12 0.00544 0.00026 0.00001 0.05915 13 R13 0.00556 0.00036 0.00000 0.06107 14 R14 -0.02021 0.02240 0.00001 0.07637 15 R15 0.00549 0.00004 0.00000 0.08532 16 R16 0.00560 -0.00191 0.00000 0.08861 17 A1 -0.09925 0.00848 0.00002 0.09392 18 A2 -0.04491 0.00432 0.00000 0.09596 19 A3 0.04805 -0.01844 0.00001 0.10251 20 A4 -0.05809 0.00773 0.00000 0.11335 21 A5 0.16875 0.00234 0.00000 0.12375 22 A6 -0.01638 -0.00261 0.00001 0.16008 23 A7 0.00181 0.00000 0.00002 0.16069 24 A8 0.01496 0.00832 0.00000 0.19450 25 A9 -0.01692 -0.00778 -0.00001 0.20428 26 A10 0.01690 0.00348 0.00001 0.22203 27 A11 -0.02094 0.00080 0.00001 0.23951 28 A12 0.00405 -0.00386 0.00007 0.24986 29 A13 -0.04055 -0.00552 -0.00006 0.26816 30 A14 -0.08026 -0.00827 0.00000 0.36015 31 A15 0.01936 0.02391 0.00000 0.36016 32 A16 -0.06189 -0.00190 0.00001 0.36177 33 A17 0.00568 -0.00944 0.00001 0.36210 34 A18 0.15867 0.00007 0.00000 0.36257 35 A19 0.13198 -0.01350 -0.00003 0.36295 36 A20 0.02770 0.00909 0.00000 0.37233 37 A21 0.01965 -0.00681 0.00000 0.37240 38 A22 -0.07791 0.00166 0.00001 0.37282 39 A23 -0.07355 0.00603 -0.00001 0.37312 40 A24 -0.03232 0.00376 0.00002 0.38312 41 A25 0.02650 0.01572 0.00001 0.42148 42 A26 0.16615 0.00180 0.00021 0.49812 43 A27 0.00140 -0.01795 0.000001000.00000 44 A28 0.00898 -0.00273 0.000001000.00000 45 A29 -0.01292 0.00272 0.000001000.00000 46 A30 -0.20123 -0.00047 0.000001000.00000 47 D1 -0.28922 0.05727 0.000001000.00000 48 D2 -0.28410 0.03650 0.000001000.00000 49 D3 -0.13432 0.04042 0.000001000.00000 50 D4 -0.12919 0.01964 0.000001000.00000 51 D5 -0.11452 0.05429 0.000001000.00000 52 D6 -0.10939 0.03352 0.000001000.00000 53 D7 0.12042 -0.18323 0.000001000.00000 54 D8 0.11254 -0.18360 0.000001000.00000 55 D9 0.10532 -0.17657 0.000001000.00000 56 D10 0.14069 -0.18269 0.000001000.00000 57 D11 0.13281 -0.18306 0.000001000.00000 58 D12 0.12559 -0.17602 0.000001000.00000 59 D13 0.15646 -0.17358 0.000001000.00000 60 D14 0.14858 -0.17395 0.000001000.00000 61 D15 0.14137 -0.16691 0.000001000.00000 62 D16 0.03644 -0.01127 0.000001000.00000 63 D17 0.03831 0.03292 0.000001000.00000 64 D18 0.03096 0.00979 0.000001000.00000 65 D19 0.03283 0.05399 0.000001000.00000 66 D20 0.03111 -0.00852 0.000001000.00000 67 D21 0.18183 0.00231 0.000001000.00000 68 D22 0.02401 -0.00770 0.000001000.00000 69 D23 0.03303 0.03489 0.000001000.00000 70 D24 0.18375 0.04572 0.000001000.00000 71 D25 0.02594 0.03572 0.000001000.00000 72 D26 0.02402 -0.13986 0.000001000.00000 73 D27 -0.11936 -0.14753 0.000001000.00000 74 D28 0.02734 -0.13867 0.000001000.00000 75 D29 -0.01025 -0.13714 0.000001000.00000 76 D30 -0.15362 -0.14480 0.000001000.00000 77 D31 -0.00693 -0.13595 0.000001000.00000 78 D32 0.00938 -0.14473 0.000001000.00000 79 D33 -0.13399 -0.15240 0.000001000.00000 80 D34 0.01270 -0.14355 0.000001000.00000 81 D35 -0.08307 0.22168 0.000001000.00000 82 D36 0.15142 0.23227 0.000001000.00000 83 D37 -0.09444 0.23165 0.000001000.00000 84 D38 -0.21208 0.23919 0.000001000.00000 85 D39 0.02241 0.24978 0.000001000.00000 86 D40 -0.22344 0.24917 0.000001000.00000 87 D41 -0.05719 0.23158 0.000001000.00000 88 D42 0.17730 0.24217 0.000001000.00000 89 D43 -0.06856 0.24155 0.000001000.00000 RFO step: Lambda0=1.417653810D-06 Lambda=-4.36127350D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279352 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R2 2.85132 0.00000 0.00000 0.00006 0.00006 2.85138 R3 2.08133 0.00002 0.00000 0.00006 0.00006 2.08139 R4 2.07092 0.00001 0.00000 0.00005 0.00005 2.07097 R5 2.93493 0.00005 0.00000 0.00013 0.00013 2.93506 R6 2.52588 0.00019 0.00000 0.00058 0.00058 2.52645 R7 2.05654 0.00000 0.00000 0.00001 0.00001 2.05655 R8 2.85156 -0.00003 0.00000 -0.00002 -0.00001 2.85155 R9 2.07125 -0.00001 0.00000 -0.00008 -0.00008 2.07117 R10 2.08224 0.00002 0.00000 0.00005 0.00005 2.08229 R11 2.92190 -0.00005 0.00000 0.00001 0.00002 2.92191 R12 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 R13 2.07195 0.00000 0.00000 0.00000 0.00000 2.07194 R14 2.93603 0.00007 0.00000 0.00081 0.00081 2.93684 R15 2.07132 0.00000 0.00000 0.00001 0.00001 2.07133 R16 2.07226 -0.00001 0.00000 -0.00006 -0.00006 2.07220 A1 1.89497 0.00000 0.00000 0.00048 0.00048 1.89546 A2 1.94199 0.00000 0.00000 -0.00008 -0.00008 1.94191 A3 1.96389 -0.00002 0.00000 -0.00059 -0.00059 1.96330 A4 1.84546 0.00000 0.00000 0.00022 0.00022 1.84568 A5 1.89668 0.00000 0.00000 0.00014 0.00014 1.89682 A6 1.91638 0.00002 0.00000 -0.00011 -0.00011 1.91627 A7 2.08086 -0.00001 0.00000 -0.00005 -0.00005 2.08081 A8 2.11702 0.00002 0.00000 0.00038 0.00038 2.11739 A9 2.08491 -0.00001 0.00000 -0.00027 -0.00027 2.08464 A10 2.11738 0.00001 0.00000 0.00022 0.00022 2.11760 A11 2.08063 0.00000 0.00000 -0.00025 -0.00025 2.08038 A12 2.08512 -0.00001 0.00000 0.00004 0.00004 2.08516 A13 1.94264 -0.00001 0.00000 0.00007 0.00007 1.94272 A14 1.91604 0.00001 0.00000 -0.00036 -0.00036 1.91568 A15 1.92636 0.00000 0.00000 0.00042 0.00041 1.92678 A16 1.85158 0.00000 0.00000 0.00003 0.00003 1.85161 A17 1.91750 0.00001 0.00000 0.00010 0.00010 1.91761 A18 1.90812 0.00000 0.00000 -0.00029 -0.00029 1.90783 A19 1.89375 -0.00001 0.00000 -0.00048 -0.00048 1.89327 A20 1.89473 0.00000 0.00000 0.00026 0.00026 1.89499 A21 1.99133 0.00000 0.00000 -0.00022 -0.00023 1.99110 A22 1.85212 0.00000 0.00000 0.00013 0.00012 1.85225 A23 1.89960 0.00001 0.00000 0.00027 0.00028 1.89988 A24 1.92695 0.00000 0.00000 0.00006 0.00006 1.92701 A25 1.98152 0.00003 0.00000 0.00011 0.00011 1.98163 A26 1.87638 -0.00002 0.00000 0.00015 0.00015 1.87653 A27 1.91322 -0.00002 0.00000 -0.00058 -0.00058 1.91265 A28 1.90447 0.00001 0.00000 0.00007 0.00008 1.90455 A29 1.92666 0.00000 0.00000 0.00018 0.00019 1.92685 A30 1.85673 0.00001 0.00000 0.00006 0.00006 1.85679 D1 1.75732 0.00000 0.00000 0.00243 0.00243 1.75975 D2 -1.35447 -0.00002 0.00000 0.00038 0.00038 -1.35409 D3 -0.26666 0.00000 0.00000 0.00192 0.00192 -0.26474 D4 2.90473 -0.00002 0.00000 -0.00013 -0.00013 2.90460 D5 -2.42572 -0.00001 0.00000 0.00256 0.00256 -2.42316 D6 0.74567 -0.00003 0.00000 0.00051 0.00051 0.74618 D7 1.52596 0.00002 0.00000 -0.00528 -0.00528 1.52068 D8 -2.75167 0.00001 0.00000 -0.00525 -0.00525 -2.75692 D9 -0.59484 0.00001 0.00000 -0.00513 -0.00513 -0.59997 D10 -2.65807 0.00001 0.00000 -0.00496 -0.00496 -2.66303 D11 -0.65251 0.00000 0.00000 -0.00493 -0.00493 -0.65743 D12 1.50432 0.00000 0.00000 -0.00481 -0.00481 1.49951 D13 -0.64727 0.00002 0.00000 -0.00467 -0.00467 -0.65194 D14 1.35830 0.00001 0.00000 -0.00464 -0.00464 1.35365 D15 -2.76806 0.00001 0.00000 -0.00452 -0.00452 -2.77259 D16 0.00573 0.00000 0.00000 0.00010 0.00010 0.00583 D17 3.13643 -0.00001 0.00000 0.00075 0.00075 3.13718 D18 3.11689 0.00002 0.00000 0.00219 0.00219 3.11908 D19 -0.03559 0.00001 0.00000 0.00284 0.00284 -0.03275 D20 -2.90616 -0.00001 0.00000 -0.00244 -0.00244 -2.90860 D21 1.33235 -0.00002 0.00000 -0.00230 -0.00230 1.33005 D22 -0.77217 -0.00001 0.00000 -0.00197 -0.00196 -0.77414 D23 0.22475 -0.00002 0.00000 -0.00180 -0.00180 0.22294 D24 -1.81993 -0.00002 0.00000 -0.00166 -0.00166 -1.82159 D25 2.35873 -0.00002 0.00000 -0.00133 -0.00133 2.35740 D26 0.83890 0.00002 0.00000 -0.00286 -0.00286 0.83603 D27 -1.26937 0.00001 0.00000 -0.00313 -0.00313 -1.27250 D28 3.00247 0.00002 0.00000 -0.00298 -0.00298 2.99949 D29 2.98760 0.00001 0.00000 -0.00242 -0.00242 2.98518 D30 0.87933 0.00000 0.00000 -0.00269 -0.00269 0.87664 D31 -1.13201 0.00001 0.00000 -0.00254 -0.00254 -1.13455 D32 -1.27035 0.00002 0.00000 -0.00249 -0.00249 -1.27284 D33 2.90457 0.00000 0.00000 -0.00276 -0.00276 2.90181 D34 0.89322 0.00002 0.00000 -0.00261 -0.00261 0.89061 D35 -0.17049 -0.00001 0.00000 0.00603 0.00603 -0.16446 D36 1.92189 -0.00002 0.00000 0.00635 0.00635 1.92824 D37 -2.32674 0.00000 0.00000 0.00656 0.00657 -2.32017 D38 -2.28804 -0.00001 0.00000 0.00660 0.00660 -2.28144 D39 -0.19567 -0.00002 0.00000 0.00692 0.00692 -0.18875 D40 1.83889 0.00000 0.00000 0.00714 0.00714 1.84602 D41 1.96884 -0.00002 0.00000 0.00625 0.00625 1.97510 D42 -2.22197 -0.00002 0.00000 0.00657 0.00657 -2.21539 D43 -0.18741 -0.00001 0.00000 0.00679 0.00679 -0.18062 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011868 0.001800 NO RMS Displacement 0.002794 0.001200 NO Predicted change in Energy= 4.914814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.277082 1.218651 1.498098 2 6 0 -0.346547 1.402481 -0.656425 3 6 0 0.024156 0.656054 0.601412 4 1 0 0.526931 1.416093 -1.327234 5 1 0 -0.573916 2.453038 -0.442750 6 6 0 0.066673 -0.680103 0.584283 7 1 0 0.350340 -1.248598 1.467853 8 6 0 -0.299284 -1.412021 -0.683540 9 1 0 -0.450147 -2.481405 -0.496692 10 1 0 0.529424 -1.342251 -1.406421 11 6 0 -1.539195 0.748117 -1.405906 12 1 0 -2.471347 1.150819 -0.993851 13 1 0 -1.508291 1.064617 -2.455201 14 6 0 -1.575536 -0.802505 -1.308391 15 1 0 -2.424631 -1.103206 -0.683846 16 1 0 -1.747404 -1.243771 -2.297430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.250483 0.000000 3 C 1.088363 1.508883 0.000000 4 H 2.843222 1.101423 2.133100 0.000000 5 H 2.452509 1.095912 2.162664 1.751979 0.000000 6 C 2.117686 2.459118 1.336942 2.873981 3.358827 7 H 2.468521 3.467914 2.117738 3.865782 4.266938 8 C 3.465858 2.815029 2.456144 3.015825 3.882278 9 H 4.265966 3.888550 3.357744 4.103045 4.936290 10 H 3.880480 2.977142 2.877483 2.759482 4.068198 11 C 3.457384 1.553166 2.545951 2.172846 2.183160 12 H 3.710562 2.166095 3.002864 3.028397 2.366375 13 H 4.340491 2.167810 3.443574 2.353291 2.617390 14 C 3.923474 2.607190 2.886824 3.056616 3.514418 15 H 4.177457 3.255404 3.277718 3.933514 4.016235 16 H 4.956621 3.414374 3.892434 3.631633 4.299221 6 7 8 9 10 6 C 0.000000 7 H 1.088278 0.000000 8 C 1.508974 2.253267 0.000000 9 H 2.163400 2.453575 1.096018 0.000000 10 H 2.148367 2.881370 1.101899 1.756371 0.000000 11 C 2.929074 3.976896 2.593335 3.527394 2.940888 12 H 3.504901 4.447370 3.373766 4.186343 3.923039 13 H 3.842268 4.918925 3.276311 4.186849 3.323437 14 C 2.508794 3.408156 1.546211 2.178087 2.175268 15 H 2.827325 3.514457 2.147665 2.415170 3.050524 16 H 3.451502 4.310210 2.174856 2.541116 2.446945 11 12 13 14 15 11 C 0.000000 12 H 1.095840 0.000000 13 H 1.096425 1.752271 0.000000 14 C 1.554110 2.171839 2.192222 0.000000 15 H 2.175491 2.275723 2.945647 1.096102 0.000000 16 H 2.192209 2.820899 2.326096 1.096564 1.755576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.347623 -2.456487 -0.564392 2 6 0 -1.282127 -0.606594 0.312691 3 6 0 -0.141492 -1.453367 -0.195890 4 1 0 -1.280515 -0.639595 1.413619 5 1 0 -2.250246 -1.017205 0.004199 6 6 0 1.104450 -0.970232 -0.155581 7 1 0 1.952198 -1.562289 -0.494906 8 6 0 1.334926 0.429393 0.359137 9 1 0 2.345851 0.779771 0.121394 10 1 0 1.258916 0.439305 1.458366 11 6 0 -1.170508 0.874712 -0.140741 12 1 0 -1.646625 0.974130 -1.122726 13 1 0 -1.757404 1.495510 0.546509 14 6 0 0.288784 1.400950 -0.234524 15 1 0 0.546293 1.559524 -1.288081 16 1 0 0.374951 2.378162 0.255460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180080 4.5491062 2.5824422 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9341558721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000014 0.000044 0.008855 Ang= -1.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.639174209 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002960 -0.000026658 0.000006875 2 6 -0.000021663 -0.000049265 -0.000018137 3 6 -0.000030134 -0.000159031 -0.000025967 4 1 -0.000010858 0.000026270 -0.000008030 5 1 0.000000655 -0.000007552 0.000011309 6 6 0.000038901 0.000172942 -0.000010665 7 1 -0.000001335 0.000004719 -0.000001180 8 6 0.000003064 0.000024031 0.000017364 9 1 0.000008773 -0.000017621 -0.000024475 10 1 -0.000009924 0.000019430 0.000009610 11 6 0.000054051 -0.000061796 0.000046533 12 1 -0.000008443 -0.000006126 -0.000016778 13 1 0.000028910 -0.000008071 0.000005575 14 6 -0.000018526 0.000067628 0.000002117 15 1 0.000009745 0.000021385 0.000010841 16 1 -0.000040257 -0.000000286 -0.000004991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172942 RMS 0.000041681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187103 RMS 0.000025963 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00039 0.00309 0.00992 0.01377 0.02064 Eigenvalues --- 0.03015 0.03089 0.04230 0.04667 0.04879 Eigenvalues --- 0.05164 0.05918 0.06106 0.07637 0.08531 Eigenvalues --- 0.08860 0.09394 0.09593 0.10250 0.11337 Eigenvalues --- 0.12372 0.16009 0.16072 0.19448 0.20430 Eigenvalues --- 0.22201 0.23947 0.25026 0.26828 0.36015 Eigenvalues --- 0.36016 0.36177 0.36210 0.36257 0.36297 Eigenvalues --- 0.37233 0.37241 0.37282 0.37313 0.38312 Eigenvalues --- 0.42148 0.499621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D38 D42 D43 1 0.24708 0.24554 0.23678 0.23646 0.23492 D36 D37 D41 D35 D7 1 0.23223 0.23069 0.22615 0.22193 -0.20836 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00266 -0.00084 -0.00005 -0.00039 2 R2 0.06470 0.00008 -0.00002 0.00309 3 R3 0.00090 0.00141 0.00000 0.00992 4 R4 0.00020 -0.00013 -0.00001 0.01377 5 R5 -0.23155 -0.01295 0.00000 0.02064 6 R6 -0.04045 -0.00295 0.00001 0.03015 7 R7 -0.00268 -0.00041 -0.00002 0.03089 8 R8 0.05813 0.00195 0.00001 0.04230 9 R9 0.00022 -0.00029 0.00000 0.04667 10 R10 0.00100 -0.00099 0.00000 0.04879 11 R11 -0.25282 0.00698 0.00000 0.05164 12 R12 0.00547 -0.00042 -0.00001 0.05918 13 R13 0.00560 -0.00033 0.00000 0.06106 14 R14 -0.02020 0.00856 -0.00001 0.07637 15 R15 0.00553 -0.00063 0.00001 0.08531 16 R16 0.00562 -0.00052 0.00000 0.08860 17 A1 -0.09951 0.01581 -0.00001 0.09394 18 A2 -0.04499 0.00244 0.00001 0.09593 19 A3 0.04816 -0.02756 0.00000 0.10250 20 A4 -0.05823 0.00617 -0.00001 0.11337 21 A5 0.16926 0.00655 -0.00001 0.12372 22 A6 -0.01648 -0.00087 -0.00002 0.16009 23 A7 0.00183 0.00691 -0.00002 0.16072 24 A8 0.01510 0.00639 -0.00003 0.19448 25 A9 -0.01705 -0.01256 0.00002 0.20430 26 A10 0.01697 0.00506 -0.00004 0.22201 27 A11 -0.02101 -0.00822 -0.00001 0.23947 28 A12 0.00405 0.00330 -0.00009 0.25026 29 A13 -0.04067 0.00294 0.00001 0.26828 30 A14 -0.08057 -0.01442 -0.00001 0.36015 31 A15 0.01954 0.01944 0.00000 0.36016 32 A16 -0.06210 -0.00048 0.00000 0.36177 33 A17 0.00563 -0.00199 -0.00001 0.36210 34 A18 0.15915 -0.00670 0.00000 0.36257 35 A19 0.13232 -0.01039 0.00001 0.36297 36 A20 0.02772 0.00627 0.00000 0.37233 37 A21 0.01981 -0.00786 0.00000 0.37241 38 A22 -0.07811 0.00528 -0.00001 0.37282 39 A23 -0.07378 0.00516 0.00001 0.37313 40 A24 -0.03237 0.00222 -0.00002 0.38312 41 A25 0.02664 0.00328 -0.00006 0.42148 42 A26 0.16631 0.00716 -0.00020 0.49962 43 A27 0.00171 -0.01150 0.000001000.00000 44 A28 0.00857 -0.00133 0.000001000.00000 45 A29 -0.01321 0.00514 0.000001000.00000 46 A30 -0.20115 -0.00306 0.000001000.00000 47 D1 -0.28942 0.09644 0.000001000.00000 48 D2 -0.28441 0.06660 0.000001000.00000 49 D3 -0.13402 0.07815 0.000001000.00000 50 D4 -0.12902 0.04830 0.000001000.00000 51 D5 -0.11414 0.09793 0.000001000.00000 52 D6 -0.10914 0.06808 0.000001000.00000 53 D7 0.11966 -0.20836 0.000001000.00000 54 D8 0.11174 -0.20431 0.000001000.00000 55 D9 0.10459 -0.20217 0.000001000.00000 56 D10 0.13996 -0.20155 0.000001000.00000 57 D11 0.13203 -0.19750 0.000001000.00000 58 D12 0.12488 -0.19536 0.000001000.00000 59 D13 0.15580 -0.19102 0.000001000.00000 60 D14 0.14788 -0.18697 0.000001000.00000 61 D15 0.14072 -0.18483 0.000001000.00000 62 D16 0.03635 -0.00490 0.000001000.00000 63 D17 0.03834 0.01119 0.000001000.00000 64 D18 0.03101 0.02559 0.000001000.00000 65 D19 0.03300 0.04167 0.000001000.00000 66 D20 0.03102 -0.03874 0.000001000.00000 67 D21 0.18219 -0.03095 0.000001000.00000 68 D22 0.02389 -0.02571 0.000001000.00000 69 D23 0.03305 -0.02295 0.000001000.00000 70 D24 0.18422 -0.01516 0.000001000.00000 71 D25 0.02592 -0.00992 0.000001000.00000 72 D26 0.02371 -0.11646 0.000001000.00000 73 D27 -0.11943 -0.12183 0.000001000.00000 74 D28 0.02698 -0.11616 0.000001000.00000 75 D29 -0.01061 -0.10099 0.000001000.00000 76 D30 -0.15375 -0.10636 0.000001000.00000 77 D31 -0.00734 -0.10069 0.000001000.00000 78 D32 0.00902 -0.10653 0.000001000.00000 79 D33 -0.13412 -0.11190 0.000001000.00000 80 D34 0.01229 -0.10623 0.000001000.00000 81 D35 -0.08216 0.22193 0.000001000.00000 82 D36 0.15239 0.23223 0.000001000.00000 83 D37 -0.09382 0.23069 0.000001000.00000 84 D38 -0.21154 0.23678 0.000001000.00000 85 D39 0.02301 0.24708 0.000001000.00000 86 D40 -0.22320 0.24554 0.000001000.00000 87 D41 -0.05617 0.22615 0.000001000.00000 88 D42 0.17838 0.23646 0.000001000.00000 89 D43 -0.06783 0.23492 0.000001000.00000 RFO step: Lambda0=5.341057309D-06 Lambda=-3.55412821D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01173951 RMS(Int)= 0.00007789 Iteration 2 RMS(Cart)= 0.00009432 RMS(Int)= 0.00002114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00001 0.00000 -0.00013 -0.00013 2.05658 R2 2.85138 -0.00002 0.00000 0.00000 0.00000 2.85138 R3 2.08139 0.00000 0.00000 0.00017 0.00017 2.08156 R4 2.07097 -0.00001 0.00000 -0.00005 -0.00005 2.07092 R5 2.93506 -0.00006 0.00000 -0.00170 -0.00172 2.93334 R6 2.52645 -0.00019 0.00000 -0.00082 -0.00081 2.52565 R7 2.05655 0.00000 0.00000 -0.00008 -0.00008 2.05647 R8 2.85155 -0.00001 0.00000 0.00030 0.00031 2.85186 R9 2.07117 0.00001 0.00000 -0.00002 -0.00002 2.07116 R10 2.08229 -0.00001 0.00000 -0.00016 -0.00016 2.08212 R11 2.92191 0.00001 0.00000 0.00089 0.00090 2.92281 R12 2.07084 0.00000 0.00000 -0.00007 -0.00007 2.07077 R13 2.07194 0.00000 0.00000 -0.00006 -0.00006 2.07188 R14 2.93684 -0.00010 0.00000 0.00063 0.00061 2.93745 R15 2.07133 -0.00001 0.00000 -0.00009 -0.00009 2.07124 R16 2.07220 0.00001 0.00000 -0.00002 -0.00002 2.07218 A1 1.89546 0.00001 0.00000 0.00204 0.00206 1.89752 A2 1.94191 0.00000 0.00000 0.00025 0.00026 1.94217 A3 1.96330 -0.00001 0.00000 -0.00350 -0.00357 1.95973 A4 1.84568 -0.00001 0.00000 0.00069 0.00068 1.84636 A5 1.89682 0.00000 0.00000 0.00087 0.00087 1.89770 A6 1.91627 0.00000 0.00000 -0.00003 0.00000 1.91628 A7 2.08081 0.00002 0.00000 0.00102 0.00103 2.08184 A8 2.11739 -0.00003 0.00000 0.00074 0.00075 2.11815 A9 2.08464 0.00001 0.00000 -0.00167 -0.00170 2.08295 A10 2.11760 -0.00001 0.00000 0.00067 0.00068 2.11828 A11 2.08038 0.00000 0.00000 -0.00131 -0.00133 2.07904 A12 2.08516 0.00001 0.00000 0.00065 0.00066 2.08582 A13 1.94272 0.00001 0.00000 0.00064 0.00066 1.94337 A14 1.91568 -0.00001 0.00000 -0.00188 -0.00188 1.91380 A15 1.92678 0.00000 0.00000 0.00203 0.00200 1.92878 A16 1.85161 0.00000 0.00000 0.00002 0.00001 1.85162 A17 1.91761 0.00000 0.00000 0.00005 0.00006 1.91767 A18 1.90783 0.00000 0.00000 -0.00099 -0.00099 1.90684 A19 1.89327 0.00000 0.00000 -0.00109 -0.00106 1.89221 A20 1.89499 -0.00001 0.00000 0.00064 0.00068 1.89567 A21 1.99110 0.00002 0.00000 -0.00103 -0.00113 1.98997 A22 1.85225 0.00001 0.00000 0.00075 0.00074 1.85298 A23 1.89988 -0.00002 0.00000 0.00061 0.00065 1.90052 A24 1.92701 0.00000 0.00000 0.00021 0.00024 1.92724 A25 1.98163 -0.00004 0.00000 -0.00005 -0.00013 1.98149 A26 1.87653 0.00002 0.00000 0.00095 0.00098 1.87751 A27 1.91265 0.00002 0.00000 -0.00110 -0.00108 1.91157 A28 1.90455 0.00000 0.00000 -0.00013 -0.00011 1.90443 A29 1.92685 0.00000 0.00000 0.00073 0.00076 1.92761 A30 1.85679 -0.00001 0.00000 -0.00042 -0.00043 1.85635 D1 1.75975 0.00000 0.00000 0.01278 0.01279 1.77254 D2 -1.35409 0.00001 0.00000 0.00894 0.00893 -1.34516 D3 -0.26474 0.00000 0.00000 0.01058 0.01057 -0.25416 D4 2.90460 0.00001 0.00000 0.00674 0.00672 2.91132 D5 -2.42316 0.00001 0.00000 0.01303 0.01302 -2.41014 D6 0.74618 0.00001 0.00000 0.00919 0.00916 0.75534 D7 1.52068 0.00000 0.00000 -0.02510 -0.02510 1.49557 D8 -2.75692 0.00000 0.00000 -0.02445 -0.02444 -2.78135 D9 -0.59997 0.00001 0.00000 -0.02441 -0.02441 -0.62438 D10 -2.66303 0.00001 0.00000 -0.02417 -0.02419 -2.68721 D11 -0.65743 0.00001 0.00000 -0.02352 -0.02352 -0.68095 D12 1.49951 0.00002 0.00000 -0.02348 -0.02349 1.47602 D13 -0.65194 0.00001 0.00000 -0.02288 -0.02288 -0.67482 D14 1.35365 0.00001 0.00000 -0.02222 -0.02222 1.33144 D15 -2.77259 0.00001 0.00000 -0.02219 -0.02219 -2.79477 D16 0.00583 0.00000 0.00000 -0.00032 -0.00033 0.00551 D17 3.13718 -0.00001 0.00000 0.00056 0.00055 3.13773 D18 3.11908 -0.00001 0.00000 0.00360 0.00361 3.12270 D19 -0.03275 -0.00002 0.00000 0.00449 0.00449 -0.02827 D20 -2.90860 0.00000 0.00000 -0.00578 -0.00577 -2.91437 D21 1.33005 0.00000 0.00000 -0.00502 -0.00501 1.32504 D22 -0.77414 0.00000 0.00000 -0.00386 -0.00384 -0.77798 D23 0.22294 -0.00001 0.00000 -0.00491 -0.00491 0.21803 D24 -1.82159 -0.00001 0.00000 -0.00415 -0.00415 -1.82575 D25 2.35740 0.00000 0.00000 -0.00299 -0.00298 2.35442 D26 0.83603 0.00000 0.00000 -0.01243 -0.01244 0.82360 D27 -1.27250 0.00001 0.00000 -0.01289 -0.01289 -1.28539 D28 2.99949 0.00000 0.00000 -0.01234 -0.01236 2.98713 D29 2.98518 0.00001 0.00000 -0.01021 -0.01022 2.97496 D30 0.87664 0.00002 0.00000 -0.01068 -0.01067 0.86597 D31 -1.13455 0.00001 0.00000 -0.01013 -0.01014 -1.14469 D32 -1.27284 0.00001 0.00000 -0.01074 -0.01074 -1.28358 D33 2.90181 0.00002 0.00000 -0.01120 -0.01119 2.89062 D34 0.89061 0.00000 0.00000 -0.01065 -0.01066 0.87996 D35 -0.16446 -0.00001 0.00000 0.02563 0.02562 -0.13883 D36 1.92824 -0.00001 0.00000 0.02671 0.02670 1.95494 D37 -2.32017 -0.00001 0.00000 0.02655 0.02655 -2.29363 D38 -2.28144 -0.00001 0.00000 0.02727 0.02727 -2.25417 D39 -0.18875 -0.00001 0.00000 0.02835 0.02835 -0.16040 D40 1.84602 -0.00002 0.00000 0.02818 0.02820 1.87422 D41 1.97510 -0.00001 0.00000 0.02589 0.02588 2.00097 D42 -2.21539 -0.00001 0.00000 0.02697 0.02695 -2.18844 D43 -0.18062 -0.00001 0.00000 0.02680 0.02680 -0.15382 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.050910 0.001800 NO RMS Displacement 0.011747 0.001200 NO Predicted change in Energy= 2.555748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.274984 1.223242 1.495932 2 6 0 -0.341981 1.399431 -0.661775 3 6 0 0.024836 0.658050 0.600181 4 1 0 0.528343 1.400276 -1.336955 5 1 0 -0.559841 2.453314 -0.454820 6 6 0 0.062669 -0.677870 0.587471 7 1 0 0.339942 -1.245177 1.473781 8 6 0 -0.299040 -1.410791 -0.681188 9 1 0 -0.449624 -2.480316 -0.494967 10 1 0 0.533001 -1.340167 -1.400015 11 6 0 -1.543626 0.749055 -1.398363 12 1 0 -2.469719 1.145266 -0.966910 13 1 0 -1.530540 1.075089 -2.445076 14 6 0 -1.572701 -0.802813 -1.313950 15 1 0 -2.426995 -1.113016 -0.701337 16 1 0 -1.731402 -1.237562 -2.308048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.251086 0.000000 3 C 1.088295 1.508884 0.000000 4 H 2.849698 1.101514 2.134692 0.000000 5 H 2.452640 1.095885 2.162833 1.752483 0.000000 6 C 2.117689 2.457546 1.336516 2.870358 3.358303 7 H 2.469373 3.466925 2.117721 3.864472 4.267077 8 C 3.465182 2.810616 2.454975 3.002780 3.879506 9 H 4.266740 3.884822 3.357647 4.089542 4.935024 10 H 3.876100 2.969173 2.872609 2.741172 4.059334 11 C 3.450961 1.552256 2.542151 2.172766 2.182339 12 H 3.688504 2.164481 2.985960 3.031557 2.370835 13 H 4.337443 2.167495 3.444809 2.360653 2.608233 14 C 3.926102 2.605740 2.889661 3.044424 3.516582 15 H 4.193660 3.265155 3.292734 3.931243 4.033081 16 H 4.954937 3.405060 3.890438 3.606613 4.292968 6 7 8 9 10 6 C 0.000000 7 H 1.088238 0.000000 8 C 1.509140 2.253800 0.000000 9 H 2.164007 2.454577 1.096010 0.000000 10 H 2.147080 2.881839 1.101813 1.756303 0.000000 11 C 2.925719 3.971649 2.593890 3.527293 2.945713 12 H 3.486103 4.423278 3.365548 4.177123 3.921898 13 H 3.848055 4.923391 3.287476 4.196691 3.344221 14 C 2.511065 3.409594 1.546686 2.178544 2.174888 15 H 2.837042 3.522009 2.148783 2.412901 3.049807 16 H 3.451953 4.311932 2.174476 2.544534 2.441837 11 12 13 14 15 11 C 0.000000 12 H 1.095803 0.000000 13 H 1.096394 1.752700 0.000000 14 C 1.554434 2.172576 2.192656 0.000000 15 H 2.175659 2.274245 2.938037 1.096055 0.000000 16 H 2.193042 2.832249 2.325399 1.096551 1.755244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.383779 -2.450530 -0.564645 2 6 0 -1.287226 -0.587690 0.319096 3 6 0 -0.161713 -1.451489 -0.194522 4 1 0 -1.276567 -0.611058 1.420311 5 1 0 -2.263162 -0.987841 0.021790 6 6 0 1.090213 -0.984831 -0.160070 7 1 0 1.928682 -1.586327 -0.505663 8 6 0 1.339974 0.410224 0.358528 9 1 0 2.355422 0.747995 0.121858 10 1 0 1.264670 0.415947 1.457749 11 6 0 -1.158690 0.886573 -0.149441 12 1 0 -1.620221 0.976736 -1.139211 13 1 0 -1.750182 1.520035 0.522082 14 6 0 0.306435 1.399794 -0.228658 15 1 0 0.570813 1.570139 -1.278622 16 1 0 0.400364 2.369422 0.274753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6203670 4.5498558 2.5854752 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9823660447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000046 0.000000 0.006491 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639168792 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020987 -0.000008785 0.000031995 2 6 0.000024857 0.000021987 0.000112485 3 6 0.000002800 0.000340949 -0.000027166 4 1 -0.000034777 -0.000004102 0.000019591 5 1 -0.000004644 0.000012339 -0.000018691 6 6 -0.000067976 -0.000300352 -0.000080748 7 1 0.000025141 -0.000028064 -0.000007580 8 6 0.000061937 -0.000022790 0.000088535 9 1 0.000008336 0.000000077 -0.000017502 10 1 -0.000011565 -0.000023460 -0.000037862 11 6 0.000014931 -0.000100888 -0.000102568 12 1 -0.000011137 0.000018776 -0.000004867 13 1 -0.000034467 0.000024918 -0.000022588 14 6 0.000000157 0.000045977 0.000059554 15 1 0.000001712 0.000014207 0.000013545 16 1 0.000003709 0.000009211 -0.000006132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340949 RMS 0.000076630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313759 RMS 0.000039844 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00021 0.00313 0.00993 0.01377 0.02065 Eigenvalues --- 0.03020 0.03088 0.04248 0.04673 0.04880 Eigenvalues --- 0.05162 0.05928 0.06104 0.07636 0.08526 Eigenvalues --- 0.08853 0.09396 0.09577 0.10245 0.11342 Eigenvalues --- 0.12358 0.16011 0.16073 0.19437 0.20435 Eigenvalues --- 0.22195 0.23929 0.25006 0.26824 0.36015 Eigenvalues --- 0.36016 0.36177 0.36210 0.36257 0.36297 Eigenvalues --- 0.37234 0.37241 0.37282 0.37313 0.38293 Eigenvalues --- 0.42140 0.499711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.25028 0.24804 0.24203 0.23979 0.23802 D41 D36 D37 D35 D7 1 0.22977 0.22939 0.22715 0.21713 -0.19972 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00265 -0.00010 -0.00003 -0.00021 2 R2 0.06529 -0.00056 0.00003 0.00313 3 R3 0.00103 0.00043 0.00002 0.00993 4 R4 0.00028 0.00019 0.00002 0.01377 5 R5 -0.23503 -0.01083 0.00000 0.02065 6 R6 -0.04107 0.00408 0.00003 0.03020 7 R7 -0.00266 0.00014 0.00002 0.03088 8 R8 0.05914 -0.00012 -0.00006 0.04248 9 R9 0.00031 -0.00021 -0.00003 0.04673 10 R10 0.00110 -0.00060 -0.00002 0.04880 11 R11 -0.25602 0.00732 0.00001 0.05162 12 R12 0.00562 -0.00006 0.00001 0.05928 13 R13 0.00575 0.00047 -0.00002 0.06104 14 R14 -0.02054 0.00716 0.00003 0.07636 15 R15 0.00568 -0.00067 0.00002 0.08526 16 R16 0.00579 -0.00063 0.00000 0.08853 17 A1 -0.10068 0.01285 -0.00004 0.09396 18 A2 -0.04534 0.00653 -0.00001 0.09577 19 A3 0.04864 -0.02559 0.00000 0.10245 20 A4 -0.05897 0.00548 -0.00002 0.11342 21 A5 0.17175 0.00339 0.00001 0.12358 22 A6 -0.01697 -0.00059 -0.00005 0.16011 23 A7 0.00200 0.00812 0.00000 0.16073 24 A8 0.01554 0.00419 0.00010 0.19437 25 A9 -0.01766 -0.01181 0.00001 0.20435 26 A10 0.01723 0.00432 -0.00002 0.22195 27 A11 -0.02127 -0.00339 0.00007 0.23929 28 A12 0.00406 -0.00073 -0.00001 0.25006 29 A13 -0.04115 0.00168 0.00000 0.26824 30 A14 -0.08209 -0.00942 0.00003 0.36015 31 A15 0.02039 0.02008 0.00002 0.36016 32 A16 -0.06304 -0.00265 -0.00004 0.36177 33 A17 0.00542 -0.00427 0.00001 0.36210 34 A18 0.16147 -0.00673 0.00000 0.36257 35 A19 0.13401 -0.01394 0.00000 0.36297 36 A20 0.02782 0.01021 0.00001 0.37234 37 A21 0.02054 -0.00770 0.00003 0.37241 38 A22 -0.07910 0.00246 0.00001 0.37282 39 A23 -0.07491 0.00297 0.00000 0.37313 40 A24 -0.03268 0.00628 0.00002 0.38293 41 A25 0.02715 0.00756 -0.00001 0.42140 42 A26 0.16718 0.00722 0.00033 0.49971 43 A27 0.00330 -0.01358 0.000001000.00000 44 A28 0.00675 -0.00261 0.000001000.00000 45 A29 -0.01450 0.00296 0.000001000.00000 46 A30 -0.20102 -0.00198 0.000001000.00000 47 D1 -0.29019 0.08298 0.000001000.00000 48 D2 -0.28519 0.05940 0.000001000.00000 49 D3 -0.13241 0.06491 0.000001000.00000 50 D4 -0.12741 0.04133 0.000001000.00000 51 D5 -0.11213 0.07969 0.000001000.00000 52 D6 -0.10713 0.05611 0.000001000.00000 53 D7 0.11598 -0.19972 0.000001000.00000 54 D8 0.10790 -0.19881 0.000001000.00000 55 D9 0.10092 -0.18830 0.000001000.00000 56 D10 0.13631 -0.19753 0.000001000.00000 57 D11 0.12824 -0.19663 0.000001000.00000 58 D12 0.12125 -0.18611 0.000001000.00000 59 D13 0.15253 -0.18943 0.000001000.00000 60 D14 0.14445 -0.18852 0.000001000.00000 61 D15 0.13747 -0.17800 0.000001000.00000 62 D16 0.03593 -0.00946 0.000001000.00000 63 D17 0.03822 0.01505 0.000001000.00000 64 D18 0.03062 0.01467 0.000001000.00000 65 D19 0.03290 0.03919 0.000001000.00000 66 D20 0.03124 -0.02098 0.000001000.00000 67 D21 0.18460 -0.01288 0.000001000.00000 68 D22 0.02400 -0.01121 0.000001000.00000 69 D23 0.03356 0.00310 0.000001000.00000 70 D24 0.18692 0.01120 0.000001000.00000 71 D25 0.02632 0.01287 0.000001000.00000 72 D26 0.02228 -0.12612 0.000001000.00000 73 D27 -0.11969 -0.13262 0.000001000.00000 74 D28 0.02542 -0.12717 0.000001000.00000 75 D29 -0.01223 -0.11330 0.000001000.00000 76 D30 -0.15420 -0.11980 0.000001000.00000 77 D31 -0.00909 -0.11435 0.000001000.00000 78 D32 0.00737 -0.12275 0.000001000.00000 79 D33 -0.13459 -0.12925 0.000001000.00000 80 D34 0.01052 -0.12380 0.000001000.00000 81 D35 -0.07816 0.21713 0.000001000.00000 82 D36 0.15663 0.22939 0.000001000.00000 83 D37 -0.09131 0.22715 0.000001000.00000 84 D38 -0.20938 0.23802 0.000001000.00000 85 D39 0.02541 0.25028 0.000001000.00000 86 D40 -0.22253 0.24804 0.000001000.00000 87 D41 -0.05173 0.22977 0.000001000.00000 88 D42 0.18305 0.24203 0.000001000.00000 89 D43 -0.06488 0.23979 0.000001000.00000 RFO step: Lambda0=3.070000083D-06 Lambda=-8.33552324D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01169161 RMS(Int)= 0.00008156 Iteration 2 RMS(Cart)= 0.00009641 RMS(Int)= 0.00001919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 0.00003 0.00000 0.00007 0.00007 2.05665 R2 2.85138 -0.00002 0.00000 -0.00015 -0.00015 2.85123 R3 2.08156 -0.00004 0.00000 -0.00006 -0.00006 2.08150 R4 2.07092 0.00001 0.00000 0.00006 0.00006 2.07099 R5 2.93334 0.00007 0.00000 -0.00104 -0.00105 2.93229 R6 2.52565 0.00031 0.00000 0.00131 0.00132 2.52697 R7 2.05647 0.00002 0.00000 0.00008 0.00008 2.05656 R8 2.85186 -0.00007 0.00000 -0.00029 -0.00028 2.85158 R9 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07114 R10 2.08212 0.00001 0.00000 -0.00002 -0.00002 2.08210 R11 2.92281 0.00002 0.00000 0.00091 0.00091 2.92372 R12 2.07077 0.00001 0.00000 0.00004 0.00004 2.07080 R13 2.07188 0.00003 0.00000 0.00015 0.00015 2.07203 R14 2.93745 -0.00001 0.00000 0.00074 0.00072 2.93818 R15 2.07124 0.00000 0.00000 -0.00009 -0.00009 2.07116 R16 2.07218 0.00000 0.00000 -0.00009 -0.00009 2.07209 A1 1.89752 0.00000 0.00000 0.00117 0.00119 1.89871 A2 1.94217 0.00002 0.00000 0.00123 0.00124 1.94342 A3 1.95973 0.00000 0.00000 -0.00271 -0.00276 1.95696 A4 1.84636 0.00000 0.00000 0.00058 0.00057 1.84693 A5 1.89770 -0.00002 0.00000 0.00003 0.00003 1.89773 A6 1.91628 0.00000 0.00000 -0.00010 -0.00008 1.91620 A7 2.08184 0.00005 0.00000 0.00110 0.00110 2.08294 A8 2.11815 0.00000 0.00000 0.00022 0.00023 2.11837 A9 2.08295 -0.00004 0.00000 -0.00127 -0.00129 2.08166 A10 2.11828 0.00001 0.00000 0.00041 0.00041 2.11870 A11 2.07904 0.00002 0.00000 0.00023 0.00021 2.07925 A12 2.08582 -0.00003 0.00000 -0.00060 -0.00060 2.08522 A13 1.94337 0.00001 0.00000 -0.00001 0.00001 1.94338 A14 1.91380 0.00004 0.00000 -0.00053 -0.00052 1.91328 A15 1.92878 -0.00004 0.00000 0.00259 0.00255 1.93133 A16 1.85162 -0.00001 0.00000 -0.00059 -0.00059 1.85103 A17 1.91767 0.00002 0.00000 -0.00084 -0.00082 1.91684 A18 1.90684 -0.00002 0.00000 -0.00079 -0.00079 1.90605 A19 1.89221 -0.00002 0.00000 -0.00215 -0.00212 1.89009 A20 1.89567 0.00002 0.00000 0.00163 0.00166 1.89733 A21 1.98997 0.00000 0.00000 -0.00068 -0.00078 1.98919 A22 1.85298 -0.00001 0.00000 -0.00005 -0.00006 1.85292 A23 1.90052 0.00001 0.00000 0.00005 0.00007 1.90060 A24 1.92724 0.00000 0.00000 0.00118 0.00120 1.92845 A25 1.98149 0.00007 0.00000 0.00161 0.00153 1.98302 A26 1.87751 0.00000 0.00000 0.00082 0.00085 1.87836 A27 1.91157 -0.00003 0.00000 -0.00194 -0.00191 1.90966 A28 1.90443 -0.00002 0.00000 -0.00048 -0.00047 1.90397 A29 1.92761 -0.00003 0.00000 0.00001 0.00004 1.92765 A30 1.85635 0.00002 0.00000 -0.00010 -0.00011 1.85624 D1 1.77254 0.00000 0.00000 0.00829 0.00830 1.78084 D2 -1.34516 0.00000 0.00000 0.00628 0.00628 -1.33888 D3 -0.25416 0.00000 0.00000 0.00619 0.00618 -0.24798 D4 2.91132 -0.00001 0.00000 0.00418 0.00416 2.91549 D5 -2.41014 -0.00002 0.00000 0.00740 0.00739 -2.40275 D6 0.75534 -0.00003 0.00000 0.00539 0.00537 0.76072 D7 1.49557 0.00002 0.00000 -0.02301 -0.02301 1.47256 D8 -2.78135 0.00000 0.00000 -0.02335 -0.02334 -2.80469 D9 -0.62438 0.00002 0.00000 -0.02106 -0.02106 -0.64543 D10 -2.68721 0.00000 0.00000 -0.02324 -0.02325 -2.71046 D11 -0.68095 -0.00001 0.00000 -0.02357 -0.02357 -0.70453 D12 1.47602 0.00001 0.00000 -0.02129 -0.02129 1.45473 D13 -0.67482 -0.00001 0.00000 -0.02259 -0.02259 -0.69741 D14 1.33144 -0.00002 0.00000 -0.02292 -0.02292 1.30852 D15 -2.79477 0.00000 0.00000 -0.02064 -0.02064 -2.81541 D16 0.00551 0.00000 0.00000 -0.00173 -0.00173 0.00378 D17 3.13773 0.00000 0.00000 0.00231 0.00231 3.14004 D18 3.12270 0.00001 0.00000 0.00033 0.00034 3.12304 D19 -0.02827 0.00000 0.00000 0.00437 0.00437 -0.02389 D20 -2.91437 0.00002 0.00000 -0.00028 -0.00027 -2.91463 D21 1.32504 0.00000 0.00000 0.00078 0.00078 1.32582 D22 -0.77798 0.00003 0.00000 0.00046 0.00048 -0.77750 D23 0.21803 0.00001 0.00000 0.00369 0.00369 0.22173 D24 -1.82575 0.00000 0.00000 0.00475 0.00474 -1.82101 D25 2.35442 0.00002 0.00000 0.00443 0.00444 2.35885 D26 0.82360 0.00002 0.00000 -0.01646 -0.01647 0.80713 D27 -1.28539 0.00001 0.00000 -0.01744 -0.01744 -1.30283 D28 2.98713 0.00000 0.00000 -0.01677 -0.01678 2.97035 D29 2.97496 0.00002 0.00000 -0.01529 -0.01529 2.95967 D30 0.86597 0.00001 0.00000 -0.01627 -0.01626 0.84971 D31 -1.14469 0.00001 0.00000 -0.01560 -0.01560 -1.16029 D32 -1.28358 0.00000 0.00000 -0.01693 -0.01692 -1.30050 D33 2.89062 -0.00001 0.00000 -0.01790 -0.01789 2.87272 D34 0.87996 -0.00001 0.00000 -0.01723 -0.01723 0.86272 D35 -0.13883 -0.00004 0.00000 0.02570 0.02570 -0.11313 D36 1.95494 -0.00002 0.00000 0.02746 0.02745 1.98239 D37 -2.29363 -0.00003 0.00000 0.02706 0.02706 -2.26656 D38 -2.25417 -0.00002 0.00000 0.02888 0.02889 -2.22528 D39 -0.16040 0.00000 0.00000 0.03063 0.03063 -0.12977 D40 1.87422 -0.00001 0.00000 0.03023 0.03025 1.90447 D41 2.00097 -0.00001 0.00000 0.02825 0.02824 2.02921 D42 -2.18844 0.00001 0.00000 0.03000 0.02999 -2.15845 D43 -0.15382 0.00000 0.00000 0.02960 0.02960 -0.12422 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.048282 0.001800 NO RMS Displacement 0.011692 0.001200 NO Predicted change in Energy= 1.134919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.276796 1.228117 1.493381 2 6 0 -0.339083 1.398194 -0.665817 3 6 0 0.026095 0.660987 0.598963 4 1 0 0.528059 1.388625 -1.344959 5 1 0 -0.549754 2.454775 -0.465093 6 6 0 0.059377 -0.675785 0.590134 7 1 0 0.334858 -1.241860 1.477843 8 6 0 -0.299934 -1.411223 -0.677575 9 1 0 -0.454596 -2.479707 -0.488785 10 1 0 0.535686 -1.345954 -1.392727 11 6 0 -1.547755 0.750179 -1.391743 12 1 0 -2.468120 1.138647 -0.941360 13 1 0 -1.552938 1.086682 -2.435291 14 6 0 -1.568886 -0.802862 -1.320524 15 1 0 -2.429804 -1.122568 -0.722323 16 1 0 -1.711695 -1.230236 -2.320163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.251748 0.000000 3 C 1.088334 1.508807 0.000000 4 H 2.853958 1.101481 2.135476 0.000000 5 H 2.454281 1.095918 2.163676 1.752861 0.000000 6 C 2.118483 2.457147 1.337216 2.868107 3.359308 7 H 2.470708 3.466895 2.118630 3.863288 4.268800 8 C 3.465803 2.809714 2.455585 2.995017 3.879884 9 H 4.267537 3.883658 3.358306 4.081990 4.935456 10 H 3.875885 2.970516 2.873034 2.735007 4.060077 11 C 3.446934 1.551702 2.539265 2.172281 2.181819 12 H 3.670223 2.162426 2.970163 3.033557 2.374690 13 H 4.336173 2.168299 3.446920 2.368658 2.599950 14 C 3.930583 2.604938 2.893311 3.033215 3.518891 15 H 4.214351 3.275446 3.310333 3.929722 4.049461 16 H 4.953859 3.395521 3.888179 3.581334 4.286105 6 7 8 9 10 6 C 0.000000 7 H 1.088282 0.000000 8 C 1.508993 2.253325 0.000000 9 H 2.163878 2.454206 1.096002 0.000000 10 H 2.146563 2.879469 1.101800 1.755894 0.000000 11 C 2.923026 3.968245 2.595910 3.527391 2.955418 12 H 3.467835 4.401823 3.357447 4.165524 3.924261 13 H 3.854743 4.929351 3.301380 4.208844 3.371499 14 C 2.513564 3.412890 1.547166 2.178357 2.174715 15 H 2.849242 3.535296 2.149807 2.407865 3.048520 16 H 3.451658 4.314321 2.173458 2.548612 2.433978 11 12 13 14 15 11 C 0.000000 12 H 1.095822 0.000000 13 H 1.096473 1.752737 0.000000 14 C 1.554816 2.172981 2.193931 0.000000 15 H 2.175618 2.272122 2.929835 1.096009 0.000000 16 H 2.193372 2.843393 2.325202 1.096504 1.755097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.499676 -2.431072 -0.561168 2 6 0 -1.311564 -0.526378 0.323903 3 6 0 -0.230209 -1.443191 -0.192453 4 1 0 -1.293863 -0.541905 1.425132 5 1 0 -2.307351 -0.882151 0.036034 6 6 0 1.042560 -1.034063 -0.163875 7 1 0 1.851541 -1.673636 -0.511517 8 6 0 1.358811 0.346880 0.355782 9 1 0 2.387479 0.638094 0.114422 10 1 0 1.290391 0.353070 1.455438 11 6 0 -1.116811 0.936000 -0.157036 12 1 0 -1.560489 1.032060 -1.154406 13 1 0 -1.691676 1.601220 0.498148 14 6 0 0.369729 1.387086 -0.221636 15 1 0 0.645925 1.562576 -1.267655 16 1 0 0.502623 2.343743 0.297467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6185790 4.5503475 2.5854012 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9682536713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.000043 -0.000142 0.022970 Ang= 2.63 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639165977 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006260 -0.000041473 -0.000006002 2 6 0.000065835 -0.000071033 -0.000054912 3 6 0.000032976 -0.000388425 -0.000039053 4 1 0.000009463 0.000055465 0.000008142 5 1 0.000006938 -0.000015485 0.000037820 6 6 0.000037722 0.000381455 -0.000047930 7 1 -0.000031263 0.000045879 0.000018330 8 6 -0.000034922 0.000025674 0.000042006 9 1 0.000031248 -0.000015569 -0.000008245 10 1 0.000018108 0.000014835 0.000032440 11 6 -0.000092972 -0.000052202 0.000053682 12 1 -0.000037588 -0.000001844 -0.000008597 13 1 0.000032603 -0.000039503 0.000021675 14 6 0.000014980 0.000118755 -0.000029614 15 1 -0.000009361 0.000016993 -0.000014738 16 1 -0.000037507 -0.000033523 -0.000005004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388425 RMS 0.000087677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441406 RMS 0.000053330 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00016 0.00318 0.00995 0.01377 0.02065 Eigenvalues --- 0.03022 0.03083 0.04262 0.04675 0.04883 Eigenvalues --- 0.05158 0.05940 0.06095 0.07636 0.08532 Eigenvalues --- 0.08854 0.09404 0.09566 0.10245 0.11351 Eigenvalues --- 0.12349 0.16011 0.16075 0.19442 0.20449 Eigenvalues --- 0.22191 0.23914 0.24988 0.26820 0.36015 Eigenvalues --- 0.36016 0.36177 0.36210 0.36257 0.36297 Eigenvalues --- 0.37234 0.37241 0.37282 0.37312 0.38289 Eigenvalues --- 0.42137 0.499811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D38 D43 1 0.25240 0.24930 0.24248 0.23965 0.23938 D36 D37 D41 D35 D7 1 0.23564 0.23254 0.22973 0.22289 -0.20442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00262 -0.00080 -0.00001 -0.00016 2 R2 0.06565 -0.00111 -0.00002 0.00318 3 R3 0.00111 0.00043 -0.00005 0.00995 4 R4 0.00036 0.00001 -0.00002 0.01377 5 R5 -0.23766 -0.00887 -0.00001 0.02065 6 R6 -0.04136 -0.00414 -0.00001 0.03022 7 R7 -0.00264 -0.00037 0.00000 0.03083 8 R8 0.05988 -0.00052 0.00007 0.04262 9 R9 0.00037 -0.00017 0.00000 0.04675 10 R10 0.00119 -0.00083 0.00002 0.04883 11 R11 -0.25834 0.00859 0.00001 0.05158 12 R12 0.00575 0.00044 -0.00001 0.05940 13 R13 0.00589 -0.00037 0.00001 0.06095 14 R14 -0.02074 0.00444 -0.00003 0.07636 15 R15 0.00579 -0.00082 -0.00002 0.08532 16 R16 0.00590 -0.00002 0.00001 0.08854 17 A1 -0.10156 0.01675 0.00004 0.09404 18 A2 -0.04543 0.00210 0.00001 0.09566 19 A3 0.04899 -0.02849 -0.00001 0.10245 20 A4 -0.05946 0.00430 -0.00001 0.11351 21 A5 0.17365 0.00833 0.00003 0.12349 22 A6 -0.01740 -0.00058 0.00001 0.16011 23 A7 0.00225 0.00949 -0.00007 0.16075 24 A8 0.01590 0.00295 -0.00003 0.19442 25 A9 -0.01825 -0.01174 -0.00001 0.20449 26 A10 0.01746 0.00282 -0.00004 0.22191 27 A11 -0.02141 -0.00586 0.00009 0.23914 28 A12 0.00396 0.00311 0.00002 0.24988 29 A13 -0.04160 0.00468 0.00008 0.26820 30 A14 -0.08331 -0.01474 -0.00003 0.36015 31 A15 0.02118 0.01867 -0.00002 0.36016 32 A16 -0.06372 -0.00277 0.00001 0.36177 33 A17 0.00517 0.00054 0.00000 0.36210 34 A18 0.16319 -0.00775 0.00001 0.36257 35 A19 0.13514 -0.01021 0.00001 0.36297 36 A20 0.02795 0.00858 0.00003 0.37234 37 A21 0.02125 -0.01055 -0.00002 0.37241 38 A22 -0.07989 0.00398 -0.00002 0.37282 39 A23 -0.07579 0.00463 0.00002 0.37312 40 A24 -0.03283 0.00424 -0.00002 0.38289 41 A25 0.02774 0.00295 -0.00012 0.42137 42 A26 0.16780 0.01018 -0.00045 0.49981 43 A27 0.00440 -0.01269 0.000001000.00000 44 A28 0.00507 -0.00301 0.000001000.00000 45 A29 -0.01557 0.00634 0.000001000.00000 46 A30 -0.20088 -0.00410 0.000001000.00000 47 D1 -0.29093 0.08980 0.000001000.00000 48 D2 -0.28580 0.05342 0.000001000.00000 49 D3 -0.13132 0.07325 0.000001000.00000 50 D4 -0.12619 0.03687 0.000001000.00000 51 D5 -0.11082 0.09345 0.000001000.00000 52 D6 -0.10569 0.05707 0.000001000.00000 53 D7 0.11265 -0.20442 0.000001000.00000 54 D8 0.10438 -0.20064 0.000001000.00000 55 D9 0.09788 -0.19602 0.000001000.00000 56 D10 0.13283 -0.19586 0.000001000.00000 57 D11 0.12456 -0.19208 0.000001000.00000 58 D12 0.11805 -0.18747 0.000001000.00000 59 D13 0.14932 -0.18638 0.000001000.00000 60 D14 0.14105 -0.18260 0.000001000.00000 61 D15 0.13455 -0.17799 0.000001000.00000 62 D16 0.03544 -0.00522 0.000001000.00000 63 D17 0.03840 0.01034 0.000001000.00000 64 D18 0.03001 0.03200 0.000001000.00000 65 D19 0.03298 0.04757 0.000001000.00000 66 D20 0.03184 -0.04009 0.000001000.00000 67 D21 0.18688 -0.03034 0.000001000.00000 68 D22 0.02442 -0.02302 0.000001000.00000 69 D23 0.03479 -0.02483 0.000001000.00000 70 D24 0.18983 -0.01508 0.000001000.00000 71 D25 0.02737 -0.00777 0.000001000.00000 72 D26 0.02044 -0.12284 0.000001000.00000 73 D27 -0.12087 -0.12803 0.000001000.00000 74 D28 0.02340 -0.12213 0.000001000.00000 75 D29 -0.01429 -0.10386 0.000001000.00000 76 D30 -0.15560 -0.10905 0.000001000.00000 77 D31 -0.01134 -0.10314 0.000001000.00000 78 D32 0.00501 -0.11130 0.000001000.00000 79 D33 -0.13630 -0.11649 0.000001000.00000 80 D34 0.00797 -0.11059 0.000001000.00000 81 D35 -0.07426 0.22289 0.000001000.00000 82 D36 0.16085 0.23564 0.000001000.00000 83 D37 -0.08845 0.23254 0.000001000.00000 84 D38 -0.20668 0.23965 0.000001000.00000 85 D39 0.02842 0.25240 0.000001000.00000 86 D40 -0.22087 0.24930 0.000001000.00000 87 D41 -0.04722 0.22973 0.000001000.00000 88 D42 0.18789 0.24248 0.000001000.00000 89 D43 -0.06141 0.23938 0.000001000.00000 RFO step: Lambda0=9.343788608D-07 Lambda=-1.17388043D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00794873 RMS(Int)= 0.00003538 Iteration 2 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000990 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 -0.00003 0.00000 -0.00015 -0.00015 2.05651 R2 2.85123 -0.00003 0.00000 -0.00016 -0.00015 2.85108 R3 2.08150 0.00000 0.00000 0.00003 0.00003 2.08153 R4 2.07099 -0.00001 0.00000 -0.00002 -0.00002 2.07096 R5 2.93229 0.00004 0.00000 -0.00041 -0.00042 2.93187 R6 2.52697 -0.00044 0.00000 -0.00136 -0.00136 2.52562 R7 2.05656 -0.00002 0.00000 -0.00009 -0.00009 2.05646 R8 2.85158 -0.00004 0.00000 -0.00009 -0.00009 2.85150 R9 2.07114 0.00001 0.00000 -0.00001 -0.00001 2.07113 R10 2.08210 -0.00001 0.00000 -0.00009 -0.00009 2.08201 R11 2.92372 0.00004 0.00000 0.00083 0.00083 2.92455 R12 2.07080 0.00003 0.00000 0.00009 0.00009 2.07090 R13 2.07203 -0.00003 0.00000 -0.00013 -0.00013 2.07190 R14 2.93818 -0.00011 0.00000 0.00004 0.00003 2.93821 R15 2.07116 -0.00001 0.00000 -0.00008 -0.00008 2.07108 R16 2.07209 0.00002 0.00000 0.00007 0.00007 2.07217 A1 1.89871 -0.00001 0.00000 0.00178 0.00179 1.90050 A2 1.94342 -0.00002 0.00000 -0.00043 -0.00043 1.94299 A3 1.95696 -0.00001 0.00000 -0.00245 -0.00248 1.95448 A4 1.84693 -0.00001 0.00000 0.00019 0.00019 1.84712 A5 1.89773 0.00004 0.00000 0.00125 0.00125 1.89898 A6 1.91620 0.00001 0.00000 -0.00010 -0.00009 1.91611 A7 2.08294 0.00001 0.00000 0.00089 0.00089 2.08383 A8 2.11837 -0.00006 0.00000 0.00008 0.00008 2.11845 A9 2.08166 0.00005 0.00000 -0.00088 -0.00090 2.08076 A10 2.11870 -0.00006 0.00000 0.00004 0.00005 2.11874 A11 2.07925 0.00003 0.00000 -0.00077 -0.00078 2.07847 A12 2.08522 0.00003 0.00000 0.00073 0.00073 2.08596 A13 1.94338 0.00000 0.00000 0.00072 0.00073 1.94411 A14 1.91328 -0.00004 0.00000 -0.00180 -0.00180 1.91148 A15 1.93133 0.00001 0.00000 0.00130 0.00128 1.93261 A16 1.85103 -0.00001 0.00000 -0.00022 -0.00022 1.85081 A17 1.91684 0.00000 0.00000 0.00063 0.00064 1.91748 A18 1.90605 0.00003 0.00000 -0.00074 -0.00074 1.90531 A19 1.89009 0.00005 0.00000 -0.00036 -0.00035 1.88974 A20 1.89733 -0.00001 0.00000 0.00039 0.00041 1.89774 A21 1.98919 -0.00004 0.00000 -0.00099 -0.00104 1.98816 A22 1.85292 0.00000 0.00000 0.00050 0.00049 1.85341 A23 1.90060 -0.00001 0.00000 0.00055 0.00056 1.90116 A24 1.92845 0.00001 0.00000 0.00000 0.00001 1.92846 A25 1.98302 -0.00004 0.00000 -0.00022 -0.00026 1.98277 A26 1.87836 0.00002 0.00000 0.00110 0.00111 1.87947 A27 1.90966 0.00002 0.00000 -0.00089 -0.00088 1.90878 A28 1.90397 -0.00001 0.00000 -0.00030 -0.00029 1.90368 A29 1.92765 0.00003 0.00000 0.00085 0.00086 1.92851 A30 1.85624 -0.00002 0.00000 -0.00056 -0.00057 1.85568 D1 1.78084 -0.00002 0.00000 0.00786 0.00787 1.78871 D2 -1.33888 -0.00002 0.00000 0.00348 0.00347 -1.33540 D3 -0.24798 0.00001 0.00000 0.00681 0.00680 -0.24118 D4 2.91549 0.00001 0.00000 0.00242 0.00241 2.91790 D5 -2.40275 0.00002 0.00000 0.00907 0.00906 -2.39369 D6 0.76072 0.00002 0.00000 0.00468 0.00467 0.76538 D7 1.47256 -0.00001 0.00000 -0.01632 -0.01633 1.45623 D8 -2.80469 0.00002 0.00000 -0.01572 -0.01571 -2.82040 D9 -0.64543 0.00000 0.00000 -0.01611 -0.01611 -0.66155 D10 -2.71046 0.00001 0.00000 -0.01481 -0.01482 -2.72528 D11 -0.70453 0.00003 0.00000 -0.01420 -0.01420 -0.71873 D12 1.45473 0.00002 0.00000 -0.01460 -0.01460 1.44013 D13 -0.69741 0.00002 0.00000 -0.01394 -0.01394 -0.71135 D14 1.30852 0.00004 0.00000 -0.01333 -0.01333 1.29519 D15 -2.81541 0.00002 0.00000 -0.01372 -0.01372 -2.82913 D16 0.00378 0.00000 0.00000 0.00016 0.00015 0.00393 D17 3.14004 0.00000 0.00000 0.00019 0.00018 3.14022 D18 3.12304 0.00001 0.00000 0.00465 0.00465 3.12769 D19 -0.02389 0.00000 0.00000 0.00468 0.00468 -0.01922 D20 -2.91463 -0.00003 0.00000 -0.00563 -0.00563 -2.92026 D21 1.32582 0.00000 0.00000 -0.00468 -0.00467 1.32115 D22 -0.77750 -0.00002 0.00000 -0.00341 -0.00340 -0.78091 D23 0.22173 -0.00003 0.00000 -0.00560 -0.00560 0.21613 D24 -1.82101 0.00000 0.00000 -0.00465 -0.00465 -1.82566 D25 2.35885 -0.00002 0.00000 -0.00338 -0.00338 2.35548 D26 0.80713 -0.00003 0.00000 -0.00883 -0.00884 0.79829 D27 -1.30283 0.00000 0.00000 -0.00909 -0.00909 -1.31192 D28 2.97035 0.00000 0.00000 -0.00856 -0.00856 2.96179 D29 2.95967 -0.00002 0.00000 -0.00660 -0.00660 2.95306 D30 0.84971 0.00001 0.00000 -0.00686 -0.00685 0.84286 D31 -1.16029 0.00001 0.00000 -0.00633 -0.00633 -1.16662 D32 -1.30050 -0.00001 0.00000 -0.00693 -0.00693 -1.30744 D33 2.87272 0.00002 0.00000 -0.00719 -0.00718 2.86554 D34 0.86272 0.00002 0.00000 -0.00666 -0.00666 0.85606 D35 -0.11313 0.00003 0.00000 0.01778 0.01778 -0.09535 D36 1.98239 0.00002 0.00000 0.01882 0.01882 2.00121 D37 -2.26656 0.00001 0.00000 0.01845 0.01845 -2.24811 D38 -2.22528 0.00001 0.00000 0.01850 0.01850 -2.20678 D39 -0.12977 0.00000 0.00000 0.01955 0.01955 -0.11022 D40 1.90447 -0.00001 0.00000 0.01918 0.01918 1.92365 D41 2.02921 0.00001 0.00000 0.01758 0.01757 2.04678 D42 -2.15845 0.00000 0.00000 0.01862 0.01861 -2.13984 D43 -0.12422 -0.00001 0.00000 0.01825 0.01825 -0.10597 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.034029 0.001800 NO RMS Displacement 0.007953 0.001200 NO Predicted change in Energy=-1.076658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.276470 1.230635 1.491418 2 6 0 -0.335753 1.395992 -0.669635 3 6 0 0.027609 0.662081 0.597485 4 1 0 0.528901 1.379370 -1.351836 5 1 0 -0.540672 2.454348 -0.472401 6 6 0 0.056484 -0.674094 0.592101 7 1 0 0.326275 -1.238888 1.482310 8 6 0 -0.299983 -1.410438 -0.675830 9 1 0 -0.453814 -2.479141 -0.487630 10 1 0 0.538038 -1.344214 -1.388002 11 6 0 -1.550864 0.750529 -1.386552 12 1 0 -2.466832 1.134435 -0.923353 13 1 0 -1.568058 1.093160 -2.427902 14 6 0 -1.567080 -0.802975 -1.324319 15 1 0 -2.431640 -1.128769 -0.734796 16 1 0 -1.700775 -1.226020 -2.327098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.252179 0.000000 3 C 1.088256 1.508725 0.000000 4 H 2.858310 1.101498 2.136738 0.000000 5 H 2.453931 1.095906 2.163289 1.752989 0.000000 6 C 2.117819 2.455827 1.336498 2.866842 3.358111 7 H 2.470042 3.465797 2.117971 3.863770 4.267609 8 C 3.464755 2.806665 2.454380 2.987819 3.877613 9 H 4.267597 3.881201 3.358052 4.074394 4.934276 10 H 3.871604 2.964505 2.868434 2.723839 4.053518 11 C 3.442726 1.551480 2.536889 2.173032 2.181550 12 H 3.655964 2.162009 2.959443 3.036116 2.378154 13 H 4.333849 2.168360 3.447455 2.374251 2.594675 14 C 3.932254 2.603889 2.895299 3.025975 3.519862 15 H 4.225716 3.281983 3.321148 3.928906 4.059967 16 H 4.952344 3.389014 3.886570 3.565199 4.281454 6 7 8 9 10 6 C 0.000000 7 H 1.088234 0.000000 8 C 1.508946 2.253708 0.000000 9 H 2.164351 2.455083 1.095996 0.000000 10 H 2.145171 2.880039 1.101750 1.755704 0.000000 11 C 2.920305 3.963811 2.596075 3.527371 2.958287 12 H 3.454634 4.384213 3.351548 4.159329 3.922861 13 H 3.857815 4.931197 3.308439 4.215154 3.384940 14 C 2.515002 3.413500 1.547606 2.179206 2.174515 15 H 2.856247 3.540309 2.150995 2.407570 3.048292 16 H 3.451710 4.315170 2.173227 2.551248 2.430670 11 12 13 14 15 11 C 0.000000 12 H 1.095871 0.000000 13 H 1.096404 1.753045 0.000000 14 C 1.554835 2.173450 2.193906 0.000000 15 H 2.175387 2.271317 2.923926 1.095967 0.000000 16 H 2.194048 2.851156 2.325160 1.096543 1.754722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.548179 -2.420065 -0.561010 2 6 0 -1.319448 -0.499928 0.328106 3 6 0 -0.258381 -1.438593 -0.190834 4 1 0 -1.296999 -0.510156 1.429329 5 1 0 -2.323077 -0.838101 0.046365 6 6 0 1.021293 -1.053753 -0.167169 7 1 0 1.816439 -1.707285 -0.520569 8 6 0 1.364780 0.319556 0.355284 9 1 0 2.399128 0.591268 0.115482 10 1 0 1.296206 0.322871 1.454894 11 6 0 -1.098358 0.955039 -0.163095 12 1 0 -1.531532 1.048924 -1.165332 13 1 0 -1.668429 1.634677 0.481276 14 6 0 0.395801 1.381707 -0.217427 15 1 0 0.678886 1.562586 -1.260637 16 1 0 0.543439 2.331110 0.311009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6210613 4.5505834 2.5877245 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0096610663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000022 0.000038 0.009548 Ang= -1.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639164516 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016681 0.000030696 0.000007493 2 6 -0.000013799 0.000106738 0.000054655 3 6 -0.000023838 0.000362025 0.000001738 4 1 -0.000031919 -0.000016621 -0.000020070 5 1 -0.000002624 0.000015654 -0.000001385 6 6 -0.000046161 -0.000440375 -0.000034670 7 1 0.000036215 -0.000025200 0.000000151 8 6 -0.000013529 0.000006041 0.000026618 9 1 -0.000020724 0.000018098 0.000009732 10 1 -0.000005256 -0.000022840 -0.000025344 11 6 0.000037684 -0.000037063 -0.000041930 12 1 0.000030571 0.000011812 0.000002088 13 1 -0.000013365 -0.000003901 -0.000024900 14 6 0.000040051 0.000001460 0.000025093 15 1 0.000004728 -0.000024528 0.000022660 16 1 0.000005284 0.000018005 -0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440375 RMS 0.000086817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433998 RMS 0.000050599 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00031 0.00338 0.00998 0.01376 0.02066 Eigenvalues --- 0.03027 0.03082 0.04275 0.04680 0.04884 Eigenvalues --- 0.05156 0.05945 0.06094 0.07635 0.08526 Eigenvalues --- 0.08848 0.09404 0.09559 0.10240 0.11356 Eigenvalues --- 0.12339 0.16012 0.16077 0.19432 0.20450 Eigenvalues --- 0.22186 0.23901 0.24973 0.26818 0.36015 Eigenvalues --- 0.36016 0.36177 0.36210 0.36257 0.36297 Eigenvalues --- 0.37234 0.37241 0.37282 0.37312 0.38279 Eigenvalues --- 0.42130 0.500021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.25455 0.25021 0.24900 0.24466 0.24005 D41 D36 D37 D35 D8 1 0.23450 0.23161 0.22727 0.21711 -0.18091 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00263 0.00032 0.00000 -0.00031 2 R2 0.06594 -0.00071 0.00005 0.00338 3 R3 0.00119 -0.00016 0.00002 0.00998 4 R4 0.00040 0.00096 0.00000 0.01376 5 R5 -0.23966 -0.00974 0.00000 0.02066 6 R6 -0.04184 0.01005 0.00002 0.03027 7 R7 -0.00263 0.00082 0.00002 0.03082 8 R8 0.06050 -0.00384 -0.00004 0.04275 9 R9 0.00042 -0.00026 -0.00001 0.04680 10 R10 0.00124 -0.00010 0.00000 0.04884 11 R11 -0.26017 0.00456 0.00001 0.05156 12 R12 0.00585 -0.00008 0.00002 0.05945 13 R13 0.00597 0.00073 0.00000 0.06094 14 R14 -0.02098 0.00475 0.00003 0.07635 15 R15 0.00587 -0.00043 0.00000 0.08526 16 R16 0.00601 -0.00038 -0.00001 0.08848 17 A1 -0.10223 0.01441 -0.00003 0.09404 18 A2 -0.04569 0.00600 -0.00003 0.09559 19 A3 0.04921 -0.02549 0.00004 0.10240 20 A4 -0.05992 0.00438 0.00003 0.11356 21 A5 0.17516 0.00109 -0.00002 0.12339 22 A6 -0.01771 0.00145 0.00001 0.16012 23 A7 0.00239 0.00550 0.00003 0.16077 24 A8 0.01616 0.00087 0.00000 0.19432 25 A9 -0.01863 -0.00602 -0.00002 0.20450 26 A10 0.01756 0.00120 -0.00004 0.22186 27 A11 -0.02155 0.00212 -0.00001 0.23901 28 A12 0.00401 -0.00318 -0.00004 0.24973 29 A13 -0.04187 -0.00137 -0.00008 0.26818 30 A14 -0.08426 -0.00777 0.00002 0.36015 31 A15 0.02173 0.02350 0.00003 0.36016 32 A16 -0.06437 -0.00475 -0.00002 0.36177 33 A17 0.00511 -0.00636 0.00000 0.36210 34 A18 0.16455 -0.00473 0.00000 0.36257 35 A19 0.13618 -0.01634 -0.00001 0.36297 36 A20 0.02796 0.01253 -0.00002 0.37234 37 A21 0.02166 -0.00424 0.00002 0.37241 38 A22 -0.08047 0.00159 0.00002 0.37282 39 A23 -0.07645 0.00112 0.00000 0.37312 40 A24 -0.03300 0.00523 0.00005 0.38279 41 A25 0.02802 0.01271 0.00004 0.42130 42 A26 0.16839 0.00625 0.00045 0.50002 43 A27 0.00531 -0.01517 0.000001000.00000 44 A28 0.00399 -0.00248 0.000001000.00000 45 A29 -0.01628 0.00060 0.000001000.00000 46 A30 -0.20087 -0.00265 0.000001000.00000 47 D1 -0.29131 0.06088 0.000001000.00000 48 D2 -0.28643 0.03829 0.000001000.00000 49 D3 -0.13027 0.04339 0.000001000.00000 50 D4 -0.12540 0.02079 0.000001000.00000 51 D5 -0.10943 0.05573 0.000001000.00000 52 D6 -0.10456 0.03314 0.000001000.00000 53 D7 0.11018 -0.18071 0.000001000.00000 54 D8 0.10186 -0.18091 0.000001000.00000 55 D9 0.09540 -0.16758 0.000001000.00000 56 D10 0.13050 -0.17808 0.000001000.00000 57 D11 0.12219 -0.17829 0.000001000.00000 58 D12 0.11573 -0.16496 0.000001000.00000 59 D13 0.14722 -0.17144 0.000001000.00000 60 D14 0.13891 -0.17165 0.000001000.00000 61 D15 0.13245 -0.15832 0.000001000.00000 62 D16 0.03523 -0.01380 0.000001000.00000 63 D17 0.03832 0.01599 0.000001000.00000 64 D18 0.03010 0.00930 0.000001000.00000 65 D19 0.03319 0.03909 0.000001000.00000 66 D20 0.03170 0.00303 0.000001000.00000 67 D21 0.18805 0.01451 0.000001000.00000 68 D22 0.02432 0.01052 0.000001000.00000 69 D23 0.03477 0.03226 0.000001000.00000 70 D24 0.19112 0.04373 0.000001000.00000 71 D25 0.02739 0.03975 0.000001000.00000 72 D26 0.01937 -0.14642 0.000001000.00000 73 D27 -0.12131 -0.15571 0.000001000.00000 74 D28 0.02227 -0.14810 0.000001000.00000 75 D29 -0.01538 -0.13651 0.000001000.00000 76 D30 -0.15606 -0.14580 0.000001000.00000 77 D31 -0.01247 -0.13819 0.000001000.00000 78 D32 0.00393 -0.14850 0.000001000.00000 79 D33 -0.13675 -0.15779 0.000001000.00000 80 D34 0.00683 -0.15018 0.000001000.00000 81 D35 -0.07135 0.21711 0.000001000.00000 82 D36 0.16394 0.23161 0.000001000.00000 83 D37 -0.08642 0.22727 0.000001000.00000 84 D38 -0.20493 0.24005 0.000001000.00000 85 D39 0.03036 0.25455 0.000001000.00000 86 D40 -0.21999 0.25021 0.000001000.00000 87 D41 -0.04412 0.23450 0.000001000.00000 88 D42 0.19117 0.24900 0.000001000.00000 89 D43 -0.05919 0.24466 0.000001000.00000 RFO step: Lambda0=1.451948241D-08 Lambda=-1.43244823D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194563 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00003 0.00000 0.00009 0.00009 2.05660 R2 2.85108 0.00003 0.00000 0.00001 0.00001 2.85109 R3 2.08153 -0.00001 0.00000 -0.00005 -0.00005 2.08148 R4 2.07096 0.00002 0.00000 0.00008 0.00008 2.07105 R5 2.93187 0.00001 0.00000 -0.00011 -0.00011 2.93176 R6 2.52562 0.00043 0.00000 0.00117 0.00117 2.52678 R7 2.05646 0.00002 0.00000 0.00010 0.00010 2.05656 R8 2.85150 -0.00005 0.00000 -0.00030 -0.00030 2.85119 R9 2.07113 -0.00001 0.00000 0.00000 0.00000 2.07113 R10 2.08201 0.00001 0.00000 0.00006 0.00006 2.08207 R11 2.92455 -0.00005 0.00000 -0.00030 -0.00030 2.92425 R12 2.07090 -0.00002 0.00000 -0.00004 -0.00004 2.07086 R13 2.07190 0.00002 0.00000 0.00009 0.00009 2.07199 R14 2.93821 0.00004 0.00000 0.00007 0.00007 2.93828 R15 2.07108 0.00001 0.00000 0.00003 0.00003 2.07110 R16 2.07217 0.00000 0.00000 -0.00003 -0.00003 2.07214 A1 1.90050 0.00003 0.00000 -0.00014 -0.00014 1.90036 A2 1.94299 0.00002 0.00000 0.00032 0.00032 1.94331 A3 1.95448 -0.00004 0.00000 0.00019 0.00019 1.95467 A4 1.84712 0.00000 0.00000 0.00002 0.00002 1.84714 A5 1.89898 -0.00004 0.00000 -0.00057 -0.00057 1.89842 A6 1.91611 0.00003 0.00000 0.00014 0.00014 1.91625 A7 2.08383 -0.00001 0.00000 -0.00030 -0.00030 2.08353 A8 2.11845 0.00003 0.00000 -0.00019 -0.00019 2.11826 A9 2.08076 -0.00002 0.00000 0.00048 0.00048 2.08124 A10 2.11874 0.00003 0.00000 -0.00015 -0.00015 2.11859 A11 2.07847 -0.00002 0.00000 0.00071 0.00071 2.07919 A12 2.08596 -0.00001 0.00000 -0.00056 -0.00056 2.08540 A13 1.94411 -0.00001 0.00000 -0.00054 -0.00054 1.94357 A14 1.91148 0.00003 0.00000 0.00054 0.00054 1.91202 A15 1.93261 -0.00002 0.00000 0.00058 0.00058 1.93319 A16 1.85081 0.00000 0.00000 -0.00020 -0.00020 1.85061 A17 1.91748 0.00001 0.00000 -0.00063 -0.00063 1.91685 A18 1.90531 -0.00002 0.00000 0.00024 0.00024 1.90555 A19 1.88974 -0.00004 0.00000 -0.00059 -0.00059 1.88915 A20 1.89774 0.00001 0.00000 0.00034 0.00034 1.89809 A21 1.98816 0.00005 0.00000 0.00060 0.00060 1.98876 A22 1.85341 0.00001 0.00000 -0.00020 -0.00020 1.85321 A23 1.90116 0.00000 0.00000 -0.00031 -0.00031 1.90085 A24 1.92846 -0.00002 0.00000 0.00008 0.00008 1.92854 A25 1.98277 0.00006 0.00000 0.00097 0.00096 1.98373 A26 1.87947 -0.00004 0.00000 -0.00030 -0.00030 1.87917 A27 1.90878 -0.00001 0.00000 -0.00032 -0.00032 1.90846 A28 1.90368 0.00001 0.00000 0.00002 0.00002 1.90370 A29 1.92851 -0.00004 0.00000 -0.00051 -0.00051 1.92800 A30 1.85568 0.00002 0.00000 0.00011 0.00010 1.85578 D1 1.78871 0.00002 0.00000 -0.00220 -0.00220 1.78651 D2 -1.33540 0.00001 0.00000 -0.00112 -0.00112 -1.33653 D3 -0.24118 -0.00001 0.00000 -0.00233 -0.00233 -0.24350 D4 2.91790 -0.00002 0.00000 -0.00125 -0.00125 2.91665 D5 -2.39369 -0.00003 0.00000 -0.00288 -0.00288 -2.39657 D6 0.76538 -0.00004 0.00000 -0.00180 -0.00180 0.76358 D7 1.45623 0.00002 0.00000 0.00105 0.00106 1.45729 D8 -2.82040 0.00001 0.00000 0.00068 0.00068 -2.81972 D9 -0.66155 0.00001 0.00000 0.00148 0.00148 -0.66007 D10 -2.72528 0.00000 0.00000 0.00063 0.00063 -2.72465 D11 -0.71873 -0.00001 0.00000 0.00026 0.00026 -0.71848 D12 1.44013 0.00000 0.00000 0.00105 0.00105 1.44117 D13 -0.71135 0.00000 0.00000 0.00041 0.00041 -0.71095 D14 1.29519 -0.00001 0.00000 0.00004 0.00004 1.29523 D15 -2.82913 0.00000 0.00000 0.00083 0.00083 -2.82830 D16 0.00393 0.00000 0.00000 -0.00080 -0.00080 0.00313 D17 3.14022 -0.00001 0.00000 0.00058 0.00058 3.14080 D18 3.12769 0.00000 0.00000 -0.00190 -0.00190 3.12578 D19 -0.01922 0.00000 0.00000 -0.00052 -0.00052 -0.01973 D20 -2.92026 0.00003 0.00000 0.00368 0.00368 -2.91658 D21 1.32115 0.00001 0.00000 0.00391 0.00391 1.32506 D22 -0.78091 0.00003 0.00000 0.00290 0.00290 -0.77801 D23 0.21613 0.00002 0.00000 0.00504 0.00504 0.22116 D24 -1.82566 0.00001 0.00000 0.00527 0.00527 -1.82038 D25 2.35548 0.00002 0.00000 0.00426 0.00426 2.35973 D26 0.79829 0.00002 0.00000 -0.00281 -0.00281 0.79548 D27 -1.31192 0.00000 0.00000 -0.00324 -0.00324 -1.31516 D28 2.96179 0.00001 0.00000 -0.00303 -0.00303 2.95875 D29 2.95306 0.00001 0.00000 -0.00354 -0.00354 2.94952 D30 0.84286 -0.00001 0.00000 -0.00396 -0.00396 0.83889 D31 -1.16662 0.00000 0.00000 -0.00376 -0.00376 -1.17038 D32 -1.30744 0.00000 0.00000 -0.00400 -0.00400 -1.31144 D33 2.86554 -0.00002 0.00000 -0.00442 -0.00442 2.86112 D34 0.85606 -0.00001 0.00000 -0.00422 -0.00422 0.85184 D35 -0.09535 -0.00001 0.00000 0.00073 0.00073 -0.09463 D36 2.00121 -0.00002 0.00000 0.00099 0.00099 2.00220 D37 -2.24811 -0.00002 0.00000 0.00083 0.00083 -2.24727 D38 -2.20678 0.00000 0.00000 0.00131 0.00131 -2.20547 D39 -0.11022 0.00000 0.00000 0.00157 0.00157 -0.10865 D40 1.92365 0.00000 0.00000 0.00141 0.00141 1.92506 D41 2.04678 0.00001 0.00000 0.00168 0.00168 2.04847 D42 -2.13984 0.00000 0.00000 0.00194 0.00194 -2.13790 D43 -0.10597 0.00001 0.00000 0.00179 0.00179 -0.10418 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.008968 0.001800 NO RMS Displacement 0.001945 0.001200 NO Predicted change in Energy=-7.092601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.278412 1.230927 1.491008 2 6 0 -0.336637 1.397152 -0.669023 3 6 0 0.027888 0.662547 0.597371 4 1 0 0.527876 1.381920 -1.351393 5 1 0 -0.542786 2.455194 -0.471145 6 6 0 0.057064 -0.674239 0.591810 7 1 0 0.329468 -1.238922 1.481358 8 6 0 -0.300768 -1.411393 -0.675074 9 1 0 -0.457411 -2.479320 -0.484816 10 1 0 0.537552 -1.348959 -1.387285 11 6 0 -1.550638 0.750691 -1.386790 12 1 0 -2.466885 1.133880 -0.923597 13 1 0 -1.568121 1.093723 -2.428054 14 6 0 -1.566419 -0.802873 -1.325008 15 1 0 -2.431903 -1.129154 -0.737087 16 1 0 -1.698384 -1.225162 -2.328317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.252032 0.000000 3 C 1.088304 1.508733 0.000000 4 H 2.857320 1.101474 2.136625 0.000000 5 H 2.454229 1.095950 2.163557 1.753018 0.000000 6 C 2.118303 2.456696 1.337115 2.868012 3.359024 7 H 2.470395 3.466514 2.118482 3.864280 4.268441 8 C 3.465431 2.808780 2.455271 2.991096 3.879517 9 H 4.267464 3.882725 3.358269 4.078102 4.935271 10 H 3.873956 2.970056 2.871371 2.731132 4.059313 11 C 3.443512 1.551419 2.537008 2.172539 2.181628 12 H 3.657375 2.161499 2.959627 3.035314 2.377549 13 H 4.334461 2.168597 3.447659 2.373913 2.595074 14 C 3.933153 2.604379 2.895654 3.026564 3.520214 15 H 4.228498 3.282834 3.322882 3.929779 4.060424 16 H 4.952508 3.388826 3.886272 3.564756 4.281298 6 7 8 9 10 6 C 0.000000 7 H 1.088286 0.000000 8 C 1.508785 2.253251 0.000000 9 H 2.163822 2.454304 1.095994 0.000000 10 H 2.145445 2.878285 1.101781 1.755596 0.000000 11 C 2.920614 3.964799 2.596791 3.527276 2.961262 12 H 3.454861 4.385611 3.351453 4.157611 3.925065 13 H 3.858302 4.932097 3.309793 4.216217 3.388769 14 C 2.515240 3.414706 1.547445 2.178600 2.174576 15 H 2.857949 3.543828 2.150638 2.405246 3.047743 16 H 3.451413 4.315784 2.172838 2.551749 2.429048 11 12 13 14 15 11 C 0.000000 12 H 1.095851 0.000000 13 H 1.096452 1.752935 0.000000 14 C 1.554872 2.173242 2.194035 0.000000 15 H 2.175445 2.270976 2.923470 1.095981 0.000000 16 H 2.193695 2.851124 2.324682 1.096527 1.754788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.596722 -2.409501 -0.559079 2 6 0 -1.330237 -0.473515 0.327240 3 6 0 -0.287606 -1.433299 -0.190458 4 1 0 -1.309237 -0.484330 1.428461 5 1 0 -2.340278 -0.791110 0.044296 6 6 0 1.000148 -1.074130 -0.166647 7 1 0 1.782165 -1.744640 -0.517693 8 6 0 1.371998 0.292290 0.353985 9 1 0 2.410761 0.543108 0.110544 10 1 0 1.307347 0.297926 1.453853 11 6 0 -1.079057 0.976938 -0.162652 12 1 0 -1.509763 1.079847 -1.165044 13 1 0 -1.635681 1.667915 0.481498 14 6 0 0.423405 1.373585 -0.216592 15 1 0 0.709876 1.550591 -1.259557 16 1 0 0.589633 2.318984 0.313465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184067 4.5511495 2.5859774 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9789093837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.000007 -0.000056 0.010054 Ang= -1.15 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.639163745 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007620 -0.000009930 -0.000007386 2 6 0.000039607 0.000008408 -0.000032533 3 6 0.000023412 -0.000269112 0.000000705 4 1 0.000020525 0.000019379 0.000003281 5 1 -0.000000581 -0.000019199 0.000020874 6 6 -0.000010237 0.000215592 -0.000006799 7 1 -0.000013418 0.000031053 0.000007362 8 6 -0.000002198 0.000024037 -0.000001527 9 1 0.000013225 -0.000004895 -0.000002616 10 1 0.000010407 0.000011096 0.000016297 11 6 -0.000066663 -0.000008685 0.000035372 12 1 -0.000018581 -0.000002395 -0.000016570 13 1 0.000021245 -0.000021162 0.000009713 14 6 0.000012663 0.000032852 -0.000030303 15 1 -0.000006350 0.000012803 -0.000001532 16 1 -0.000030675 -0.000019842 0.000005661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269112 RMS 0.000053566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263680 RMS 0.000031276 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00001 0.00240 0.01038 0.01374 0.02065 Eigenvalues --- 0.03036 0.03080 0.04303 0.04678 0.04885 Eigenvalues --- 0.05156 0.05946 0.06090 0.07642 0.08534 Eigenvalues --- 0.08854 0.09416 0.09561 0.10245 0.11361 Eigenvalues --- 0.12343 0.16012 0.16085 0.19447 0.20457 Eigenvalues --- 0.22186 0.23912 0.24983 0.26831 0.36015 Eigenvalues --- 0.36017 0.36179 0.36210 0.36257 0.36297 Eigenvalues --- 0.37234 0.37241 0.37283 0.37312 0.38286 Eigenvalues --- 0.42141 0.503091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D36 D43 1 0.25986 0.25584 0.25017 0.24873 0.24615 D38 D37 D41 D35 D7 1 0.24233 0.23904 0.23831 0.23120 -0.17588 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00262 -0.00056 -0.00001 0.00001 2 R2 0.06583 -0.00058 0.00000 0.00240 3 R3 0.00117 0.00089 -0.00002 0.01038 4 R4 0.00040 0.00003 0.00000 0.01374 5 R5 -0.23925 -0.00280 0.00000 0.02065 6 R6 -0.04167 -0.00841 -0.00002 0.03036 7 R7 -0.00262 -0.00038 0.00000 0.03080 8 R8 0.06034 -0.00608 0.00004 0.04303 9 R9 0.00041 -0.00009 0.00000 0.04678 10 R10 0.00123 -0.00022 0.00001 0.04885 11 R11 -0.25974 0.00591 -0.00001 0.05156 12 R12 0.00583 0.00067 0.00000 0.05946 13 R13 0.00596 -0.00085 0.00000 0.06090 14 R14 -0.02090 0.00238 -0.00001 0.07642 15 R15 0.00586 -0.00046 -0.00002 0.08534 16 R16 0.00598 0.00032 0.00000 0.08854 17 A1 -0.10204 0.01708 0.00002 0.09416 18 A2 -0.04558 -0.00266 0.00000 0.09561 19 A3 0.04914 -0.02627 -0.00001 0.10245 20 A4 -0.05979 0.00411 -0.00001 0.11361 21 A5 0.17482 0.01164 0.00001 0.12343 22 A6 -0.01767 -0.00146 0.00002 0.16012 23 A7 0.00239 0.00379 -0.00004 0.16085 24 A8 0.01612 -0.00190 -0.00003 0.19447 25 A9 -0.01860 -0.00138 0.00000 0.20457 26 A10 0.01754 -0.00504 -0.00001 0.22186 27 A11 -0.02150 0.00211 0.00005 0.23912 28 A12 0.00396 0.00306 0.00004 0.24983 29 A13 -0.04188 -0.00216 0.00004 0.26831 30 A14 -0.08415 -0.01513 0.00000 0.36015 31 A15 0.02173 0.02586 -0.00002 0.36017 32 A16 -0.06422 -0.00534 0.00002 0.36179 33 A17 0.00507 -0.00270 0.00000 0.36210 34 A18 0.16425 -0.00214 0.00000 0.36257 35 A19 0.13587 -0.00788 0.00000 0.36297 36 A20 0.02796 0.00786 0.00001 0.37234 37 A21 0.02173 -0.00453 -0.00001 0.37241 38 A22 -0.08035 0.00196 -0.00001 0.37283 39 A23 -0.07637 0.00273 0.00001 0.37312 40 A24 -0.03298 0.00010 0.00001 0.38286 41 A25 0.02810 0.01004 -0.00005 0.42141 42 A26 0.16819 0.01143 -0.00027 0.50309 43 A27 0.00507 -0.01441 0.000001000.00000 44 A28 0.00406 -0.00506 0.000001000.00000 45 A29 -0.01621 0.00487 0.000001000.00000 46 A30 -0.20084 -0.00783 0.000001000.00000 47 D1 -0.29131 0.04105 0.000001000.00000 48 D2 -0.28633 0.01010 0.000001000.00000 49 D3 -0.13057 0.02724 0.000001000.00000 50 D4 -0.12559 -0.00371 0.000001000.00000 51 D5 -0.10980 0.05039 0.000001000.00000 52 D6 -0.10483 0.01944 0.000001000.00000 53 D7 0.11046 -0.17588 0.000001000.00000 54 D8 0.10211 -0.17363 0.000001000.00000 55 D9 0.09577 -0.17072 0.000001000.00000 56 D10 0.13069 -0.16335 0.000001000.00000 57 D11 0.12234 -0.16110 0.000001000.00000 58 D12 0.11600 -0.15818 0.000001000.00000 59 D13 0.14738 -0.15272 0.000001000.00000 60 D14 0.13903 -0.15048 0.000001000.00000 61 D15 0.13269 -0.14756 0.000001000.00000 62 D16 0.03519 -0.01094 0.000001000.00000 63 D17 0.03844 0.02798 0.000001000.00000 64 D18 0.02995 0.02070 0.000001000.00000 65 D19 0.03320 0.05962 0.000001000.00000 66 D20 0.03202 -0.01576 0.000001000.00000 67 D21 0.18809 0.00147 0.000001000.00000 68 D22 0.02458 -0.00248 0.000001000.00000 69 D23 0.03525 0.02239 0.000001000.00000 70 D24 0.19131 0.03961 0.000001000.00000 71 D25 0.02780 0.03567 0.000001000.00000 72 D26 0.01911 -0.15395 0.000001000.00000 73 D27 -0.12183 -0.16194 0.000001000.00000 74 D28 0.02199 -0.15140 0.000001000.00000 75 D29 -0.01568 -0.14091 0.000001000.00000 76 D30 -0.15662 -0.14891 0.000001000.00000 77 D31 -0.01280 -0.13837 0.000001000.00000 78 D32 0.00348 -0.15007 0.000001000.00000 79 D33 -0.13746 -0.15806 0.000001000.00000 80 D34 0.00636 -0.14752 0.000001000.00000 81 D35 -0.07143 0.23120 0.000001000.00000 82 D36 0.16389 0.24873 0.000001000.00000 83 D37 -0.08628 0.23904 0.000001000.00000 84 D38 -0.20467 0.24233 0.000001000.00000 85 D39 0.03065 0.25986 0.000001000.00000 86 D40 -0.21952 0.25017 0.000001000.00000 87 D41 -0.04413 0.23831 0.000001000.00000 88 D42 0.19119 0.25584 0.000001000.00000 89 D43 -0.05898 0.24615 0.000001000.00000 RFO step: Lambda0=1.793347114D-05 Lambda=-2.95784170D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10185355 RMS(Int)= 0.03570274 Iteration 2 RMS(Cart)= 0.03406322 RMS(Int)= 0.00265564 Iteration 3 RMS(Cart)= 0.00090043 RMS(Int)= 0.00252124 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00252124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 -0.00001 0.00000 -0.00075 -0.00075 2.05585 R2 2.85109 0.00001 0.00000 -0.00074 0.00028 2.85137 R3 2.08148 0.00001 0.00000 0.00117 0.00117 2.08265 R4 2.07105 -0.00001 0.00000 0.00000 0.00000 2.07105 R5 2.93176 0.00004 0.00000 -0.00340 -0.00450 2.92725 R6 2.52678 -0.00026 0.00000 -0.01134 -0.00911 2.51767 R7 2.05656 -0.00001 0.00000 -0.00052 -0.00052 2.05605 R8 2.85119 -0.00001 0.00000 -0.00786 -0.00672 2.84447 R9 2.07113 0.00000 0.00000 -0.00012 -0.00012 2.07101 R10 2.08207 0.00000 0.00000 -0.00029 -0.00029 2.08178 R11 2.92425 0.00002 0.00000 0.00765 0.00695 2.93119 R12 2.07086 0.00001 0.00000 0.00088 0.00088 2.07174 R13 2.07199 -0.00002 0.00000 -0.00114 -0.00114 2.07085 R14 2.93828 -0.00004 0.00000 0.00299 0.00079 2.93907 R15 2.07110 0.00000 0.00000 -0.00060 -0.00060 2.07051 R16 2.07214 0.00001 0.00000 0.00043 0.00043 2.07256 A1 1.90036 -0.00001 0.00000 0.02206 0.02400 1.92437 A2 1.94331 -0.00001 0.00000 -0.00366 -0.00196 1.94135 A3 1.95467 -0.00001 0.00000 -0.03383 -0.04036 1.91431 A4 1.84714 0.00000 0.00000 0.00528 0.00437 1.85151 A5 1.89842 0.00002 0.00000 0.01526 0.01615 1.91457 A6 1.91625 0.00000 0.00000 -0.00195 0.00062 1.91687 A7 2.08353 -0.00001 0.00000 0.00484 0.00580 2.08933 A8 2.11826 -0.00002 0.00000 -0.00249 -0.00157 2.11670 A9 2.08124 0.00003 0.00000 -0.00168 -0.00431 2.07692 A10 2.11859 -0.00004 0.00000 -0.00664 -0.00595 2.11265 A11 2.07919 0.00001 0.00000 0.00266 0.00032 2.07950 A12 2.08540 0.00002 0.00000 0.00415 0.00477 2.09017 A13 1.94357 0.00000 0.00000 -0.00275 -0.00106 1.94251 A14 1.91202 -0.00002 0.00000 -0.01968 -0.01821 1.89381 A15 1.93319 0.00001 0.00000 0.03326 0.02765 1.96084 A16 1.85061 0.00000 0.00000 -0.00687 -0.00769 1.84291 A17 1.91685 -0.00001 0.00000 -0.00333 -0.00079 1.91606 A18 1.90555 0.00002 0.00000 -0.00271 -0.00210 1.90345 A19 1.88915 0.00003 0.00000 -0.00989 -0.00676 1.88239 A20 1.89809 0.00000 0.00000 0.00997 0.01410 1.91219 A21 1.98876 -0.00003 0.00000 -0.00586 -0.01766 1.97110 A22 1.85321 0.00000 0.00000 0.00255 0.00080 1.85401 A23 1.90085 -0.00001 0.00000 0.00357 0.00663 1.90749 A24 1.92854 0.00001 0.00000 -0.00002 0.00376 1.93230 A25 1.98373 -0.00003 0.00000 0.01278 0.00123 1.98496 A26 1.87917 0.00001 0.00000 0.01484 0.01864 1.89781 A27 1.90846 0.00001 0.00000 -0.01848 -0.01514 1.89332 A28 1.90370 -0.00001 0.00000 -0.00657 -0.00359 1.90011 A29 1.92800 0.00002 0.00000 0.00640 0.01009 1.93809 A30 1.85578 -0.00001 0.00000 -0.01022 -0.01187 1.84391 D1 1.78651 -0.00001 0.00000 0.05243 0.05327 1.83977 D2 -1.33653 -0.00001 0.00000 0.01232 0.01184 -1.32469 D3 -0.24350 0.00000 0.00000 0.03477 0.03427 -0.20924 D4 2.91665 0.00000 0.00000 -0.00535 -0.00716 2.90949 D5 -2.39657 0.00001 0.00000 0.06485 0.06329 -2.33327 D6 0.76358 0.00001 0.00000 0.02473 0.02187 0.78545 D7 1.45729 0.00000 0.00000 -0.22610 -0.22621 1.23107 D8 -2.81972 0.00001 0.00000 -0.22312 -0.22153 -3.04125 D9 -0.66007 0.00000 0.00000 -0.21969 -0.21852 -0.87859 D10 -2.72465 0.00000 0.00000 -0.20970 -0.21141 -2.93606 D11 -0.71848 0.00001 0.00000 -0.20671 -0.20673 -0.92520 D12 1.44117 0.00000 0.00000 -0.20329 -0.20371 1.23746 D13 -0.71095 0.00001 0.00000 -0.19592 -0.19662 -0.90757 D14 1.29523 0.00002 0.00000 -0.19294 -0.19194 1.10329 D15 -2.82830 0.00001 0.00000 -0.18951 -0.18892 -3.01723 D16 0.00313 0.00000 0.00000 -0.01393 -0.01384 -0.01071 D17 3.14080 0.00001 0.00000 0.03625 0.03494 -3.10745 D18 3.12578 0.00000 0.00000 0.02709 0.02834 -3.12906 D19 -0.01973 0.00000 0.00000 0.07727 0.07712 0.05739 D20 -2.91658 -0.00002 0.00000 -0.02104 -0.01940 -2.93598 D21 1.32506 0.00000 0.00000 0.00123 0.00165 1.32671 D22 -0.77801 -0.00002 0.00000 -0.00376 -0.00120 -0.77921 D23 0.22116 -0.00001 0.00000 0.02815 0.02872 0.24988 D24 -1.82038 0.00000 0.00000 0.05042 0.04976 -1.77062 D25 2.35973 -0.00002 0.00000 0.04543 0.04691 2.40665 D26 0.79548 -0.00001 0.00000 -0.19794 -0.19863 0.59685 D27 -1.31516 0.00001 0.00000 -0.20815 -0.20814 -1.52329 D28 2.95875 0.00001 0.00000 -0.19453 -0.19613 2.76262 D29 2.94952 -0.00001 0.00000 -0.18104 -0.18121 2.76832 D30 0.83889 0.00000 0.00000 -0.19125 -0.19072 0.64818 D31 -1.17038 0.00001 0.00000 -0.17763 -0.17871 -1.34909 D32 -1.31144 0.00000 0.00000 -0.19271 -0.19206 -1.50350 D33 2.86112 0.00001 0.00000 -0.20292 -0.20157 2.65955 D34 0.85184 0.00001 0.00000 -0.18930 -0.18957 0.66228 D35 -0.09463 0.00002 0.00000 0.29760 0.29667 0.20205 D36 2.00220 0.00001 0.00000 0.32019 0.31871 2.32091 D37 -2.24727 0.00000 0.00000 0.30761 0.30795 -1.93932 D38 -2.20547 0.00000 0.00000 0.31158 0.31219 -1.89328 D39 -0.10865 -0.00001 0.00000 0.33418 0.33423 0.22558 D40 1.92506 -0.00001 0.00000 0.32159 0.32347 2.24854 D41 2.04847 0.00000 0.00000 0.30642 0.30514 2.35361 D42 -2.13790 0.00000 0.00000 0.32902 0.32718 -1.81072 D43 -0.10418 -0.00001 0.00000 0.31643 0.31642 0.21224 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.493275 0.001800 NO RMS Displacement 0.127655 0.001200 NO Predicted change in Energy= 1.098408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.328868 1.271723 1.442390 2 6 0 -0.306802 1.382118 -0.718885 3 6 0 0.057679 0.683850 0.568087 4 1 0 0.515764 1.293999 -1.447051 5 1 0 -0.457073 2.455887 -0.559042 6 6 0 0.014376 -0.646893 0.615591 7 1 0 0.259198 -1.184000 1.529565 8 6 0 -0.323556 -1.414490 -0.634333 9 1 0 -0.527297 -2.468033 -0.411614 10 1 0 0.559505 -1.416495 -1.292958 11 6 0 -1.594411 0.753191 -1.307127 12 1 0 -2.433465 1.040313 -0.662567 13 1 0 -1.800133 1.190590 -2.290612 14 6 0 -1.524151 -0.797811 -1.398696 15 1 0 -2.451831 -1.218944 -0.995537 16 1 0 -1.478364 -1.128993 -2.443250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.255520 0.000000 3 C 1.087908 1.508881 0.000000 4 H 2.895565 1.102092 2.154740 0.000000 5 H 2.454726 1.095952 2.162292 1.756404 0.000000 6 C 2.112721 2.449667 1.332295 2.876273 3.351011 7 H 2.458257 3.458446 2.110430 3.881566 4.257241 8 C 3.457481 2.797936 2.448302 2.949725 3.873411 9 H 4.261001 3.868682 3.352071 4.038935 4.926627 10 H 3.842113 2.985345 2.850748 2.715223 4.070308 11 C 3.395250 1.549036 2.500127 2.182863 2.179986 12 H 3.480643 2.154691 2.801316 3.062307 2.433247 13 H 4.298200 2.176475 3.446796 2.466914 2.530438 14 C 3.973465 2.587697 2.926729 2.922202 3.525653 15 H 4.458610 3.382781 3.516132 3.914763 4.204042 16 H 4.911998 3.263690 3.835880 3.292392 4.176677 6 7 8 9 10 6 C 0.000000 7 H 1.088012 0.000000 8 C 1.505228 2.252817 0.000000 9 H 2.159887 2.456724 1.095932 0.000000 10 H 2.128852 2.847960 1.101629 1.750325 0.000000 11 C 2.871459 3.903255 2.601263 3.509553 3.057302 12 H 3.236090 4.123523 3.237062 4.000618 3.923158 13 H 3.887775 4.947047 3.421984 4.305376 3.655146 14 C 2.539133 3.450245 1.551120 2.181213 2.176138 15 H 3.000859 3.705002 2.167548 2.367493 3.032430 16 H 3.437616 4.336520 2.165011 2.612490 2.357698 11 12 13 14 15 11 C 0.000000 12 H 1.096316 0.000000 13 H 1.095847 1.753346 0.000000 14 C 1.555291 2.178862 2.196683 0.000000 15 H 2.172919 2.283736 2.812078 1.095664 0.000000 16 H 2.201558 2.964614 2.346763 1.096754 1.746884 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.158853 -1.251941 -0.495421 2 6 0 -1.248606 0.619818 0.373683 3 6 0 -1.233464 -0.794406 -0.152114 4 1 0 -1.153016 0.619778 1.471622 5 1 0 -2.200512 1.115555 0.151807 6 6 0 -0.074827 -1.449540 -0.210156 7 1 0 -0.023715 -2.466206 -0.594276 8 6 0 1.169080 -0.787394 0.318966 9 1 0 2.069385 -1.338726 0.024767 10 1 0 1.144632 -0.826094 1.419643 11 6 0 -0.080240 1.421608 -0.252069 12 1 0 -0.313317 1.584228 -1.310907 13 1 0 -0.030243 2.415571 0.206644 14 6 0 1.287914 0.691543 -0.133361 15 1 0 1.791739 0.722759 -1.105816 16 1 0 1.954752 1.215306 0.562245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6385619 4.5554943 2.6023366 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2996666201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922576 0.000172 -0.000260 0.385815 Ang= 45.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639023419 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000155703 0.000527018 0.000063043 2 6 -0.002266366 0.000910975 0.000953306 3 6 0.000291613 0.004919180 -0.000133641 4 1 -0.000471561 -0.000505901 -0.000001861 5 1 0.000040974 0.000137033 -0.000061355 6 6 0.002089468 -0.003479431 0.001517607 7 1 -0.000192694 -0.000822955 -0.000098902 8 6 -0.000648122 -0.002753597 0.000222981 9 1 -0.000110942 -0.000107087 -0.000018043 10 1 -0.000524703 0.000305708 -0.000341732 11 6 0.001953391 -0.000591596 -0.001104364 12 1 0.000723984 -0.000055446 0.000454356 13 1 -0.000090059 -0.000398653 -0.000849309 14 6 -0.001032402 0.000590691 -0.000917819 15 1 -0.000009967 0.000028547 0.000661272 16 1 0.000403089 0.001295516 -0.000345540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004919180 RMS 0.001222268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005710420 RMS 0.000804366 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00007 0.00249 0.01033 0.01371 0.02067 Eigenvalues --- 0.03033 0.03114 0.04424 0.04765 0.04906 Eigenvalues --- 0.05159 0.05991 0.06055 0.07609 0.08469 Eigenvalues --- 0.08767 0.09290 0.09637 0.10141 0.11482 Eigenvalues --- 0.12196 0.16006 0.16082 0.19360 0.20447 Eigenvalues --- 0.22097 0.23682 0.24819 0.26772 0.36015 Eigenvalues --- 0.36017 0.36179 0.36211 0.36257 0.36296 Eigenvalues --- 0.37234 0.37242 0.37283 0.37310 0.38293 Eigenvalues --- 0.42099 0.502631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.26014 0.25599 0.25354 0.24939 0.24169 D36 D41 D37 D35 D27 1 0.23771 0.23510 0.23356 0.21927 -0.18364 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00265 0.00003 -0.00005 0.00007 2 R2 0.06545 0.00073 0.00031 0.00249 3 R3 0.00166 0.00039 0.00019 0.01033 4 R4 0.00066 0.00043 -0.00052 0.01371 5 R5 -0.24955 -0.00809 0.00028 0.02067 6 R6 -0.04565 0.00204 -0.00023 0.03033 7 R7 -0.00263 0.00018 0.00062 0.03114 8 R8 0.06417 -0.00259 -0.00037 0.04424 9 R9 0.00066 0.00029 -0.00043 0.04765 10 R10 0.00154 -0.00042 -0.00049 0.04906 11 R11 -0.26751 0.00619 0.00141 0.05159 12 R12 0.00642 0.00026 0.00064 0.05991 13 R13 0.00630 0.00036 0.00100 0.06055 14 R14 -0.02209 -0.00467 -0.00024 0.07609 15 R15 0.00626 -0.00008 -0.00003 0.08469 16 R16 0.00653 0.00005 0.00006 0.08767 17 A1 -0.10335 0.01167 -0.00068 0.09290 18 A2 -0.04646 0.00252 -0.00105 0.09637 19 A3 0.04877 -0.02848 0.00059 0.10141 20 A4 -0.06100 0.00419 -0.00005 0.11482 21 A5 0.18381 0.00644 -0.00074 0.12196 22 A6 -0.02146 0.00514 -0.00025 0.16006 23 A7 0.00404 0.00055 0.00132 0.16082 24 A8 0.01827 -0.00155 -0.00010 0.19360 25 A9 -0.02228 0.00041 0.00049 0.20447 26 A10 0.01713 -0.00384 -0.00014 0.22097 27 A11 -0.02159 0.00575 -0.00102 0.23682 28 A12 0.00405 -0.00285 -0.00294 0.24819 29 A13 -0.04524 0.00000 0.00037 0.26772 30 A14 -0.09189 -0.01283 0.00012 0.36015 31 A15 0.02833 0.02220 0.00039 0.36017 32 A16 -0.06856 -0.00512 -0.00049 0.36179 33 A17 0.00429 0.00018 -0.00019 0.36211 34 A18 0.17129 -0.00656 0.00001 0.36257 35 A19 0.14088 -0.01170 0.00032 0.36296 36 A20 0.02662 0.01746 -0.00031 0.37234 37 A21 0.02578 -0.01234 0.00050 0.37242 38 A22 -0.08322 0.00389 0.00028 0.37283 39 A23 -0.07965 0.00057 0.00027 0.37310 40 A24 -0.03335 0.00263 -0.00013 0.38293 41 A25 0.03014 -0.00087 0.00297 0.42099 42 A26 0.17155 0.01514 0.00532 0.50263 43 A27 0.00939 -0.01131 0.000001000.00000 44 A28 -0.00296 -0.00050 0.000001000.00000 45 A29 -0.01987 0.00165 0.000001000.00000 46 A30 -0.20138 -0.00395 0.000001000.00000 47 D1 -0.29294 0.02675 0.000001000.00000 48 D2 -0.29103 -0.00243 0.000001000.00000 49 D3 -0.12378 0.01268 0.000001000.00000 50 D4 -0.12187 -0.01650 0.000001000.00000 51 D5 -0.09911 0.02384 0.000001000.00000 52 D6 -0.09720 -0.00534 0.000001000.00000 53 D7 0.07984 -0.15338 0.000001000.00000 54 D8 0.07199 -0.14601 0.000001000.00000 55 D9 0.06698 -0.13831 0.000001000.00000 56 D10 0.09973 -0.15295 0.000001000.00000 57 D11 0.09189 -0.14558 0.000001000.00000 58 D12 0.08687 -0.13788 0.000001000.00000 59 D13 0.11989 -0.14120 0.000001000.00000 60 D14 0.11204 -0.13383 0.000001000.00000 61 D15 0.10703 -0.12613 0.000001000.00000 62 D16 0.03242 -0.00663 0.000001000.00000 63 D17 0.04303 0.01781 0.000001000.00000 64 D18 0.03068 0.02299 0.000001000.00000 65 D19 0.04129 0.04743 0.000001000.00000 66 D20 0.03296 0.01904 0.000001000.00000 67 D21 0.19590 0.03287 0.000001000.00000 68 D22 0.02554 0.03571 0.000001000.00000 69 D23 0.04308 0.04319 0.000001000.00000 70 D24 0.20603 0.05702 0.000001000.00000 71 D25 0.03566 0.05986 0.000001000.00000 72 D26 -0.00413 -0.17391 0.000001000.00000 73 D27 -0.14449 -0.18364 0.000001000.00000 74 D28 -0.00168 -0.18095 0.000001000.00000 75 D29 -0.03931 -0.15786 0.000001000.00000 76 D30 -0.17968 -0.16758 0.000001000.00000 77 D31 -0.03687 -0.16489 0.000001000.00000 78 D32 -0.02302 -0.16757 0.000001000.00000 79 D33 -0.16338 -0.17729 0.000001000.00000 80 D34 -0.02057 -0.17460 0.000001000.00000 81 D35 -0.02613 0.21927 0.000001000.00000 82 D36 0.21161 0.23771 0.000001000.00000 83 D37 -0.04551 0.23356 0.000001000.00000 84 D38 -0.16603 0.24169 0.000001000.00000 85 D39 0.07172 0.26014 0.000001000.00000 86 D40 -0.18541 0.25599 0.000001000.00000 87 D41 0.00236 0.23510 0.000001000.00000 88 D42 0.24010 0.25354 0.000001000.00000 89 D43 -0.01703 0.24939 0.000001000.00000 RFO step: Lambda0=9.263750298D-05 Lambda=-3.06134425D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10513244 RMS(Int)= 0.09845184 Iteration 2 RMS(Cart)= 0.08022432 RMS(Int)= 0.01768529 Iteration 3 RMS(Cart)= 0.01471423 RMS(Int)= 0.00510591 Iteration 4 RMS(Cart)= 0.00022545 RMS(Int)= 0.00510093 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00510093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05585 0.00030 0.00000 0.00083 0.00083 2.05668 R2 2.85137 0.00042 0.00000 0.00160 0.00362 2.85499 R3 2.08265 -0.00031 0.00000 0.00010 0.00010 2.08275 R4 2.07105 0.00012 0.00000 0.00129 0.00129 2.07233 R5 2.92725 -0.00115 0.00000 -0.02049 -0.02039 2.90686 R6 2.51767 0.00571 0.00000 0.01442 0.01838 2.53606 R7 2.05605 0.00028 0.00000 0.00107 0.00107 2.05712 R8 2.84447 0.00203 0.00000 -0.00174 0.00047 2.84494 R9 2.07101 0.00012 0.00000 0.00100 0.00100 2.07201 R10 2.08178 -0.00022 0.00000 -0.00109 -0.00109 2.08069 R11 2.93119 0.00100 0.00000 0.01444 0.01135 2.94254 R12 2.07174 -0.00030 0.00000 -0.00008 -0.00008 2.07166 R13 2.07085 0.00062 0.00000 0.00231 0.00231 2.07316 R14 2.93907 -0.00084 0.00000 -0.01360 -0.01815 2.92092 R15 2.07051 0.00024 0.00000 0.00030 0.00030 2.07080 R16 2.07256 -0.00005 0.00000 -0.00023 -0.00023 2.07234 A1 1.92437 -0.00018 0.00000 0.01603 0.01664 1.94101 A2 1.94135 -0.00006 0.00000 0.00676 0.01054 1.95188 A3 1.91431 0.00063 0.00000 -0.04720 -0.05495 1.85936 A4 1.85151 0.00024 0.00000 0.00847 0.00717 1.85868 A5 1.91457 -0.00082 0.00000 0.00548 0.00587 1.92044 A6 1.91687 0.00015 0.00000 0.01283 0.01668 1.93354 A7 2.08933 -0.00015 0.00000 -0.00385 -0.00153 2.08781 A8 2.11670 0.00074 0.00000 -0.00306 -0.00090 2.11580 A9 2.07692 -0.00059 0.00000 0.00588 0.00011 2.07704 A10 2.11265 0.00114 0.00000 -0.00587 -0.00385 2.10880 A11 2.07950 -0.00063 0.00000 0.01789 0.01394 2.09345 A12 2.09017 -0.00048 0.00000 -0.01322 -0.01150 2.07867 A13 1.94251 0.00016 0.00000 -0.00017 0.00280 1.94531 A14 1.89381 0.00031 0.00000 -0.02335 -0.01699 1.87682 A15 1.96084 -0.00019 0.00000 0.04796 0.03216 1.99300 A16 1.84291 0.00013 0.00000 -0.00973 -0.01185 1.83107 A17 1.91606 0.00049 0.00000 -0.00010 0.00684 1.92289 A18 1.90345 -0.00091 0.00000 -0.01922 -0.01752 1.88594 A19 1.88239 -0.00101 0.00000 -0.03098 -0.02522 1.85717 A20 1.91219 0.00022 0.00000 0.03799 0.04497 1.95716 A21 1.97110 0.00125 0.00000 -0.01262 -0.03407 1.93703 A22 1.85401 0.00048 0.00000 0.01008 0.00717 1.86118 A23 1.90749 -0.00013 0.00000 -0.00390 -0.00060 1.90689 A24 1.93230 -0.00087 0.00000 -0.00025 0.00804 1.94034 A25 1.98496 0.00057 0.00000 0.00560 -0.01917 1.96579 A26 1.89781 -0.00033 0.00000 0.02575 0.03322 1.93103 A27 1.89332 0.00029 0.00000 -0.02170 -0.01401 1.87931 A28 1.90011 -0.00001 0.00000 0.00016 0.00894 1.90905 A29 1.93809 -0.00103 0.00000 -0.00855 -0.00312 1.93498 A30 1.84391 0.00052 0.00000 -0.00085 -0.00443 1.83948 D1 1.83977 0.00025 0.00000 0.03782 0.03922 1.87900 D2 -1.32469 0.00004 0.00000 -0.01292 -0.01353 -1.33822 D3 -0.20924 0.00010 0.00000 0.01309 0.01268 -0.19655 D4 2.90949 -0.00011 0.00000 -0.03765 -0.04007 2.86942 D5 -2.33327 -0.00047 0.00000 0.02444 0.02177 -2.31151 D6 0.78545 -0.00069 0.00000 -0.02629 -0.03099 0.75446 D7 1.23107 0.00022 0.00000 -0.27161 -0.27047 0.96061 D8 -3.04125 0.00036 0.00000 -0.25667 -0.25268 2.98925 D9 -0.87859 0.00029 0.00000 -0.23754 -0.23358 -1.11217 D10 -2.93606 -0.00012 0.00000 -0.27829 -0.28058 3.06655 D11 -0.92520 0.00002 0.00000 -0.26335 -0.26279 -1.18799 D12 1.23746 -0.00005 0.00000 -0.24423 -0.24369 0.99377 D13 -0.90757 -0.00022 0.00000 -0.25749 -0.25845 -1.16601 D14 1.10329 -0.00008 0.00000 -0.24255 -0.24066 0.86263 D15 -3.01723 -0.00015 0.00000 -0.22342 -0.22156 3.04440 D16 -0.01071 0.00007 0.00000 -0.00888 -0.00819 -0.01890 D17 -3.10745 -0.00053 0.00000 0.02250 0.02002 -3.08743 D18 -3.12906 0.00030 0.00000 0.04269 0.04545 -3.08361 D19 0.05739 -0.00030 0.00000 0.07407 0.07365 0.13104 D20 -2.93598 0.00062 0.00000 0.07137 0.07656 -2.85941 D21 1.32671 0.00019 0.00000 0.09712 0.09924 1.42594 D22 -0.77921 0.00124 0.00000 0.10665 0.11275 -0.66646 D23 0.24988 -0.00002 0.00000 0.10216 0.10410 0.35398 D24 -1.77062 -0.00045 0.00000 0.12791 0.12677 -1.64385 D25 2.40665 0.00060 0.00000 0.13744 0.14028 2.54693 D26 0.59685 -0.00004 0.00000 -0.35399 -0.35181 0.24504 D27 -1.52329 -0.00017 0.00000 -0.37656 -0.37434 -1.89764 D28 2.76262 -0.00076 0.00000 -0.37759 -0.37886 2.38377 D29 2.76832 0.00039 0.00000 -0.31986 -0.31858 2.44974 D30 0.64818 0.00026 0.00000 -0.34243 -0.34112 0.30706 D31 -1.34909 -0.00033 0.00000 -0.34346 -0.34563 -1.69472 D32 -1.50350 0.00030 0.00000 -0.34234 -0.33874 -1.84224 D33 2.65955 0.00018 0.00000 -0.36490 -0.36128 2.29826 D34 0.66228 -0.00042 0.00000 -0.36594 -0.36579 0.29648 D35 0.20205 -0.00043 0.00000 0.41160 0.41014 0.61218 D36 2.32091 -0.00048 0.00000 0.44845 0.44623 2.76713 D37 -1.93932 -0.00043 0.00000 0.44266 0.44438 -1.49495 D38 -1.89328 0.00012 0.00000 0.46169 0.46290 -1.43038 D39 0.22558 0.00007 0.00000 0.49853 0.49899 0.72457 D40 2.24854 0.00011 0.00000 0.49275 0.49714 2.74567 D41 2.35361 0.00012 0.00000 0.45191 0.44977 2.80338 D42 -1.81072 0.00007 0.00000 0.48875 0.48586 -1.32485 D43 0.21224 0.00011 0.00000 0.48297 0.48401 0.69625 Item Value Threshold Converged? Maximum Force 0.005710 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.802130 0.001800 NO RMS Displacement 0.189032 0.001200 NO Predicted change in Energy= 4.766556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.425242 1.334405 1.354399 2 6 0 -0.305723 1.383962 -0.780012 3 6 0 0.105611 0.721306 0.513896 4 1 0 0.453534 1.232687 -1.564465 5 1 0 -0.421834 2.468245 -0.664038 6 6 0 -0.015193 -0.610199 0.630207 7 1 0 0.221415 -1.112071 1.566767 8 6 0 -0.391805 -1.438253 -0.569354 9 1 0 -0.727591 -2.439923 -0.275878 10 1 0 0.524114 -1.607192 -1.156610 11 6 0 -1.635084 0.734592 -1.201102 12 1 0 -2.319139 0.851036 -0.352382 13 1 0 -2.097402 1.252578 -2.050524 14 6 0 -1.445780 -0.769947 -1.500559 15 1 0 -2.411730 -1.281097 -1.420006 16 1 0 -1.120328 -0.924118 -2.536378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.256651 0.000000 3 C 1.088347 1.510797 0.000000 4 H 2.920773 1.102144 2.168444 0.000000 5 H 2.465202 1.096632 2.171986 1.761715 0.000000 6 C 2.121302 2.459634 1.342023 2.903880 3.364111 7 H 2.464120 3.466327 2.117361 3.918723 4.267192 8 C 3.472179 2.831375 2.466688 2.973007 3.907761 9 H 4.269939 3.879977 3.363233 4.067380 4.932978 10 H 3.868841 3.126893 2.896142 2.869886 4.212676 11 C 3.336960 1.538245 2.443647 2.177717 2.183109 12 H 3.267778 2.126199 2.578116 3.050003 2.512422 13 H 4.238387 2.200358 3.422246 2.596906 2.491529 14 C 4.009963 2.541307 2.947656 2.760800 3.497731 15 H 4.752534 3.456501 3.753212 3.814409 4.311466 16 H 4.756874 3.012579 3.676209 2.841384 3.937217 6 7 8 9 10 6 C 0.000000 7 H 1.088579 0.000000 8 C 1.505476 2.246208 0.000000 9 H 2.162497 2.461533 1.096459 0.000000 10 H 2.116025 2.784520 1.101052 1.742381 0.000000 11 C 2.790376 3.810230 2.581880 3.428867 3.185603 12 H 2.899803 3.740500 3.000423 3.656405 3.843664 13 H 3.871931 4.904414 3.513332 4.319759 3.981170 14 C 2.571432 3.507860 1.557125 2.191908 2.167893 15 H 3.224417 3.985328 2.197363 2.342698 2.965619 16 H 3.368549 4.321041 2.159690 2.749867 2.252674 11 12 13 14 15 11 C 0.000000 12 H 1.096274 0.000000 13 H 1.097072 1.759003 0.000000 14 C 1.545687 2.169943 2.194921 0.000000 15 H 2.171198 2.386291 2.629804 1.095821 0.000000 16 H 2.190720 3.059110 2.434899 1.096635 1.743973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.168465 -1.288536 -0.360633 2 6 0 -1.243650 0.624570 0.399115 3 6 0 -1.233323 -0.808944 -0.077788 4 1 0 -1.058157 0.685307 1.483838 5 1 0 -2.212532 1.106553 0.221455 6 6 0 -0.056577 -1.436698 -0.226849 7 1 0 -0.011246 -2.450981 -0.619507 8 6 0 1.212775 -0.774295 0.238367 9 1 0 2.098082 -1.255772 -0.193645 10 1 0 1.298007 -0.945268 1.322719 11 6 0 -0.124630 1.349263 -0.368226 12 1 0 -0.324151 1.186372 -1.433813 13 1 0 -0.148028 2.434099 -0.206520 14 6 0 1.260228 0.761633 -0.013253 15 1 0 1.972038 1.000481 -0.811441 16 1 0 1.665510 1.234564 0.889349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6838059 4.5576758 2.6234128 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7509106582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.005145 -0.001826 -0.012404 Ang= 1.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638150544 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000126656 -0.000192866 -0.000015670 2 6 -0.000659198 0.001249373 0.001845577 3 6 0.001206567 -0.004516842 0.001052062 4 1 -0.000203544 0.000461930 0.000096660 5 1 0.000379849 -0.000545751 0.001135994 6 6 0.003673799 0.007082053 0.000877679 7 1 0.000275032 -0.000410167 -0.000457453 8 6 -0.000419368 -0.005507750 -0.000274790 9 1 -0.000216877 0.000555775 0.001431199 10 1 -0.000117966 -0.000447243 0.000384746 11 6 -0.001768272 -0.002676738 -0.003120873 12 1 -0.001841664 -0.000343742 -0.001087021 13 1 0.001580518 -0.001205956 -0.001745402 14 6 -0.001279124 0.003363165 -0.000959688 15 1 -0.000214101 -0.000045764 0.001874282 16 1 -0.000522307 0.003180524 -0.001037302 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082053 RMS 0.001985680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004284114 RMS 0.001193363 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00014 0.00369 0.01030 0.01375 0.02065 Eigenvalues --- 0.03024 0.03194 0.04516 0.04824 0.05002 Eigenvalues --- 0.05265 0.05911 0.06359 0.07389 0.08320 Eigenvalues --- 0.08481 0.09011 0.09736 0.09925 0.11660 Eigenvalues --- 0.12000 0.15975 0.16039 0.18995 0.20045 Eigenvalues --- 0.21970 0.23289 0.24913 0.26654 0.36015 Eigenvalues --- 0.36017 0.36179 0.36211 0.36257 0.36296 Eigenvalues --- 0.37234 0.37241 0.37283 0.37309 0.38535 Eigenvalues --- 0.42160 0.501711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D33 D31 D30 D28 1 0.25005 0.24766 0.24464 0.24226 0.23422 D27 D32 D29 D26 D42 1 0.23184 0.22780 0.22240 0.21198 -0.20149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00266 0.00028 -0.00062 -0.00014 2 R2 0.05923 -0.00112 0.00358 0.00369 3 R3 0.00106 -0.00055 0.00091 0.01030 4 R4 0.00036 -0.00054 -0.00162 0.01375 5 R5 -0.23138 -0.00473 0.00030 0.02065 6 R6 -0.04431 0.00615 0.00080 0.03024 7 R7 -0.00261 -0.00018 -0.00030 0.03194 8 R8 0.06066 0.00745 -0.00047 0.04516 9 R9 0.00032 -0.00128 -0.00059 0.04824 10 R10 0.00083 -0.00049 0.00124 0.05002 11 R11 -0.24713 0.00135 -0.00191 0.05265 12 R12 0.00557 -0.00177 0.00144 0.05911 13 R13 0.00574 0.00000 0.00204 0.06359 14 R14 -0.02227 0.01370 -0.00291 0.07389 15 R15 0.00548 0.00013 0.00034 0.08320 16 R16 0.00565 -0.00050 0.00055 0.08481 17 A1 -0.09292 0.00782 -0.00124 0.09011 18 A2 -0.04330 0.00139 -0.00131 0.09736 19 A3 0.04753 -0.00038 -0.00094 0.09925 20 A4 -0.05489 0.00156 -0.00050 0.11660 21 A5 0.17194 -0.00516 -0.00069 0.12000 22 A6 -0.02434 -0.00542 -0.00053 0.15975 23 A7 0.00478 0.00709 0.00080 0.16039 24 A8 0.01908 0.01222 -0.00211 0.18995 25 A9 -0.02415 -0.01955 -0.00184 0.20045 26 A10 0.01649 0.01400 -0.00020 0.21970 27 A11 -0.02054 -0.02638 0.00421 0.23289 28 A12 0.00328 0.01467 -0.00333 0.24913 29 A13 -0.04541 0.01648 0.00348 0.26654 30 A14 -0.08699 0.00072 -0.00001 0.36015 31 A15 0.03132 -0.01746 -0.00017 0.36017 32 A16 -0.06506 0.00731 -0.00014 0.36179 33 A17 0.00637 0.00232 -0.00007 0.36211 34 A18 0.15638 -0.00817 -0.00033 0.36257 35 A19 0.12958 -0.00066 0.00028 0.36296 36 A20 0.02370 -0.01326 0.00043 0.37234 37 A21 0.02695 0.00502 0.00007 0.37241 38 A22 -0.07706 0.00317 0.00008 0.37283 39 A23 -0.07272 0.00904 0.00078 0.37309 40 A24 -0.03106 -0.00264 0.00099 0.38535 41 A25 0.02607 -0.00237 0.00331 0.42160 42 A26 0.16703 -0.01716 -0.00456 0.50171 43 A27 0.00182 0.00945 0.000001000.00000 44 A28 0.00732 -0.00423 0.000001000.00000 45 A29 -0.01508 0.01363 0.000001000.00000 46 A30 -0.20088 0.00110 0.000001000.00000 47 D1 -0.28224 0.08936 0.000001000.00000 48 D2 -0.28574 0.08643 0.000001000.00000 49 D3 -0.12151 0.08121 0.000001000.00000 50 D4 -0.12501 0.07828 0.000001000.00000 51 D5 -0.09690 0.08729 0.000001000.00000 52 D6 -0.10040 0.08436 0.000001000.00000 53 D7 0.06037 0.02358 0.000001000.00000 54 D8 0.05785 0.01998 0.000001000.00000 55 D9 0.05544 0.01037 0.000001000.00000 56 D10 0.07357 0.02987 0.000001000.00000 57 D11 0.07104 0.02627 0.000001000.00000 58 D12 0.06864 0.01665 0.000001000.00000 59 D13 0.09740 0.02529 0.000001000.00000 60 D14 0.09487 0.02170 0.000001000.00000 61 D15 0.09247 0.01208 0.000001000.00000 62 D16 0.03502 0.01050 0.000001000.00000 63 D17 0.04739 -0.02683 0.000001000.00000 64 D18 0.03925 0.01374 0.000001000.00000 65 D19 0.05163 -0.02358 0.000001000.00000 66 D20 0.03915 -0.13292 0.000001000.00000 67 D21 0.19094 -0.15075 0.000001000.00000 68 D22 0.03516 -0.13008 0.000001000.00000 69 D23 0.05074 -0.16961 0.000001000.00000 70 D24 0.20253 -0.18744 0.000001000.00000 71 D25 0.04674 -0.16677 0.000001000.00000 72 D26 -0.03472 0.21198 0.000001000.00000 73 D27 -0.18621 0.23184 0.000001000.00000 74 D28 -0.03567 0.23422 0.000001000.00000 75 D29 -0.06609 0.22240 0.000001000.00000 76 D30 -0.21757 0.24226 0.000001000.00000 77 D31 -0.06703 0.24464 0.000001000.00000 78 D32 -0.05420 0.22780 0.000001000.00000 79 D33 -0.20569 0.24766 0.000001000.00000 80 D34 -0.05514 0.25005 0.000001000.00000 81 D35 0.01538 -0.15908 0.000001000.00000 82 D36 0.25413 -0.18595 0.000001000.00000 83 D37 0.00575 -0.17928 0.000001000.00000 84 D38 -0.11451 -0.16673 0.000001000.00000 85 D39 0.12424 -0.19359 0.000001000.00000 86 D40 -0.12414 -0.18693 0.000001000.00000 87 D41 0.04336 -0.17463 0.000001000.00000 88 D42 0.28210 -0.20149 0.000001000.00000 89 D43 0.03372 -0.19483 0.000001000.00000 RFO step: Lambda0=5.489021294D-04 Lambda=-2.85733925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09291206 RMS(Int)= 0.01971971 Iteration 2 RMS(Cart)= 0.01781756 RMS(Int)= 0.00162483 Iteration 3 RMS(Cart)= 0.00028789 RMS(Int)= 0.00159854 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00159854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05668 -0.00008 0.00000 -0.00010 -0.00010 2.05658 R2 2.85499 0.00147 0.00000 -0.00234 -0.00207 2.85292 R3 2.08275 -0.00027 0.00000 -0.00074 -0.00074 2.08201 R4 2.07233 -0.00046 0.00000 -0.00114 -0.00114 2.07119 R5 2.90686 0.00270 0.00000 0.01418 0.01409 2.92095 R6 2.53606 -0.00392 0.00000 -0.00891 -0.00776 2.52830 R7 2.05712 -0.00015 0.00000 -0.00040 -0.00040 2.05672 R8 2.84494 0.00306 0.00000 0.00447 0.00540 2.85033 R9 2.07201 -0.00006 0.00000 -0.00053 -0.00053 2.07148 R10 2.08069 -0.00023 0.00000 0.00035 0.00035 2.08104 R11 2.94254 0.00406 0.00000 0.00398 0.00325 2.94579 R12 2.07166 0.00027 0.00000 -0.00008 -0.00008 2.07158 R13 2.07316 0.00012 0.00000 -0.00013 -0.00013 2.07303 R14 2.92092 -0.00428 0.00000 0.00244 0.00111 2.92203 R15 2.07080 0.00035 0.00000 0.00039 0.00039 2.07120 R16 2.07234 0.00038 0.00000 0.00002 0.00002 2.07236 A1 1.94101 -0.00111 0.00000 -0.01717 -0.01660 1.92441 A2 1.95188 -0.00073 0.00000 -0.00571 -0.00457 1.94731 A3 1.85936 0.00207 0.00000 0.04248 0.03932 1.89868 A4 1.85868 0.00031 0.00000 -0.00385 -0.00445 1.85423 A5 1.92044 -0.00087 0.00000 -0.01128 -0.01086 1.90958 A6 1.93354 0.00027 0.00000 -0.00557 -0.00426 1.92928 A7 2.08781 0.00025 0.00000 -0.00104 -0.00025 2.08756 A8 2.11580 -0.00010 0.00000 0.00071 0.00148 2.11728 A9 2.07704 -0.00016 0.00000 0.00209 0.00018 2.07721 A10 2.10880 0.00032 0.00000 0.00352 0.00383 2.11263 A11 2.09345 0.00045 0.00000 -0.00023 -0.00130 2.09214 A12 2.07867 -0.00074 0.00000 -0.00106 -0.00081 2.07786 A13 1.94531 -0.00007 0.00000 -0.00442 -0.00369 1.94162 A14 1.87682 -0.00070 0.00000 0.00586 0.00762 1.88444 A15 1.99300 -0.00036 0.00000 -0.00792 -0.01203 1.98097 A16 1.83107 0.00007 0.00000 0.00659 0.00607 1.83714 A17 1.92289 0.00117 0.00000 -0.00149 0.00070 1.92359 A18 1.88594 -0.00014 0.00000 0.00317 0.00325 1.88919 A19 1.85717 0.00050 0.00000 0.01407 0.01605 1.87322 A20 1.95716 0.00099 0.00000 -0.02618 -0.02393 1.93322 A21 1.93703 -0.00051 0.00000 0.03377 0.02671 1.96375 A22 1.86118 0.00017 0.00000 -0.00144 -0.00247 1.85870 A23 1.90689 -0.00078 0.00000 -0.00511 -0.00417 1.90272 A24 1.94034 -0.00034 0.00000 -0.01499 -0.01221 1.92813 A25 1.96579 0.00097 0.00000 0.02974 0.02224 1.98803 A26 1.93103 0.00004 0.00000 -0.03051 -0.02826 1.90277 A27 1.87931 0.00065 0.00000 0.01311 0.01567 1.89498 A28 1.90905 -0.00100 0.00000 -0.00989 -0.00697 1.90207 A29 1.93498 -0.00159 0.00000 -0.01625 -0.01491 1.92006 A30 1.83948 0.00094 0.00000 0.01251 0.01141 1.85089 D1 1.87900 -0.00033 0.00000 -0.01093 -0.01027 1.86873 D2 -1.33822 -0.00053 0.00000 0.01513 0.01493 -1.32329 D3 -0.19655 0.00051 0.00000 0.00928 0.00916 -0.18739 D4 2.86942 0.00031 0.00000 0.03534 0.03436 2.90378 D5 -2.31151 -0.00073 0.00000 -0.00805 -0.00883 -2.32034 D6 0.75446 -0.00093 0.00000 0.01801 0.01637 0.77083 D7 0.96061 0.00046 0.00000 0.15624 0.15668 1.11728 D8 2.98925 0.00148 0.00000 0.14910 0.15043 3.13969 D9 -1.11217 0.00138 0.00000 0.13550 0.13640 -0.97577 D10 3.06655 -0.00012 0.00000 0.15473 0.15403 -3.06261 D11 -1.18799 0.00090 0.00000 0.14759 0.14779 -1.04021 D12 0.99377 0.00080 0.00000 0.13399 0.13375 1.12752 D13 -1.16601 -0.00011 0.00000 0.13964 0.13946 -1.02655 D14 0.86263 0.00091 0.00000 0.13250 0.13322 0.99585 D15 3.04440 0.00081 0.00000 0.11889 0.11919 -3.11960 D16 -0.01890 0.00006 0.00000 0.00676 0.00717 -0.01173 D17 -3.08743 -0.00036 0.00000 -0.02897 -0.02965 -3.11708 D18 -3.08361 0.00024 0.00000 -0.01966 -0.01839 -3.10200 D19 0.13104 -0.00017 0.00000 -0.05539 -0.05521 0.07583 D20 -2.85941 0.00027 0.00000 -0.02723 -0.02559 -2.88500 D21 1.42594 0.00063 0.00000 -0.03616 -0.03531 1.39064 D22 -0.66646 0.00151 0.00000 -0.03933 -0.03719 -0.70365 D23 0.35398 -0.00018 0.00000 -0.06254 -0.06187 0.29211 D24 -1.64385 0.00018 0.00000 -0.07147 -0.07159 -1.71544 D25 2.54693 0.00106 0.00000 -0.07464 -0.07347 2.47346 D26 0.24504 -0.00136 0.00000 0.17618 0.17674 0.42178 D27 -1.89764 -0.00079 0.00000 0.19026 0.19106 -1.70658 D28 2.38377 -0.00229 0.00000 0.18400 0.18383 2.56759 D29 2.44974 -0.00077 0.00000 0.16276 0.16306 2.61279 D30 0.30706 -0.00020 0.00000 0.17683 0.17737 0.48443 D31 -1.69472 -0.00170 0.00000 0.17058 0.17014 -1.52458 D32 -1.84224 -0.00016 0.00000 0.17153 0.17244 -1.66980 D33 2.29826 0.00042 0.00000 0.18561 0.18675 2.48502 D34 0.29648 -0.00109 0.00000 0.17935 0.17952 0.47601 D35 0.61218 -0.00129 0.00000 -0.22679 -0.22684 0.38534 D36 2.76713 -0.00130 0.00000 -0.25261 -0.25304 2.51409 D37 -1.49495 -0.00167 0.00000 -0.25262 -0.25177 -1.74672 D38 -1.43038 -0.00112 0.00000 -0.26073 -0.26017 -1.69055 D39 0.72457 -0.00113 0.00000 -0.28655 -0.28637 0.43820 D40 2.74567 -0.00150 0.00000 -0.28656 -0.28510 2.46058 D41 2.80338 -0.00064 0.00000 -0.24690 -0.24750 2.55588 D42 -1.32485 -0.00065 0.00000 -0.27272 -0.27370 -1.59855 D43 0.69625 -0.00102 0.00000 -0.27274 -0.27243 0.42382 Item Value Threshold Converged? Maximum Force 0.004284 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.446133 0.001800 NO RMS Displacement 0.104621 0.001200 NO Predicted change in Energy=-1.449307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.372907 1.305173 1.408113 2 6 0 -0.308786 1.386988 -0.740301 3 6 0 0.085362 0.704505 0.547355 4 1 0 0.485736 1.267473 -1.494167 5 1 0 -0.439146 2.466263 -0.600843 6 6 0 0.016862 -0.629567 0.622100 7 1 0 0.257930 -1.153116 1.545315 8 6 0 -0.354499 -1.432340 -0.599665 9 1 0 -0.621297 -2.461509 -0.332759 10 1 0 0.541612 -1.520348 -1.233671 11 6 0 -1.614327 0.746222 -1.263912 12 1 0 -2.398874 0.955228 -0.527348 13 1 0 -1.932041 1.220730 -2.200561 14 6 0 -1.490530 -0.784088 -1.447722 15 1 0 -2.445312 -1.253215 -1.183922 16 1 0 -1.317290 -1.022389 -2.504050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.255456 0.000000 3 C 1.088296 1.509699 0.000000 4 H 2.904717 1.101754 2.155237 0.000000 5 H 2.458346 1.096028 2.167317 1.757991 0.000000 6 C 2.118444 2.455336 1.337919 2.880484 3.359717 7 H 2.464798 3.463717 2.115765 3.892249 4.265187 8 C 3.471926 2.823203 2.464800 2.965657 3.899522 9 H 4.266963 3.882613 3.361192 4.059520 4.938420 10 H 3.871828 3.069070 2.886207 2.800523 4.153965 11 C 3.376573 1.545700 2.484225 2.176002 2.186150 12 H 3.398712 2.144816 2.718323 3.058302 2.475715 13 H 4.282808 2.189740 3.447818 2.519290 2.517774 14 C 3.999150 2.571095 2.946129 2.848980 3.519573 15 H 4.605036 3.425232 3.637898 3.878294 4.266052 16 H 4.855856 3.151665 3.776330 3.084516 4.069893 6 7 8 9 10 6 C 0.000000 7 H 1.088368 0.000000 8 C 1.508331 2.248104 0.000000 9 H 2.162178 2.451957 1.096179 0.000000 10 H 2.124321 2.817463 1.101238 1.746363 0.000000 11 C 2.847914 3.873575 2.602791 3.484637 3.128311 12 H 3.109435 3.974878 3.144070 3.856389 3.908174 13 H 3.897337 4.945978 3.477109 4.331930 3.816719 14 C 2.565203 3.485909 1.558845 2.193730 2.171980 15 H 3.116561 3.842691 2.178289 2.347655 2.999258 16 H 3.421562 4.346926 2.172950 2.696290 2.305936 11 12 13 14 15 11 C 0.000000 12 H 1.096231 0.000000 13 H 1.097001 1.757289 0.000000 14 C 1.546273 2.167347 2.186548 0.000000 15 H 2.166721 2.304444 2.723491 1.096029 0.000000 16 H 2.180404 2.998023 2.345551 1.096644 1.751700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.240430 -1.135624 -0.442586 2 6 0 -1.210689 0.694269 0.380944 3 6 0 -1.284370 -0.728097 -0.119695 4 1 0 -1.070463 0.707351 1.473660 5 1 0 -2.141171 1.239248 0.184784 6 6 0 -0.157220 -1.443064 -0.211241 7 1 0 -0.166997 -2.458737 -0.602210 8 6 0 1.145102 -0.858010 0.275311 9 1 0 2.001720 -1.434162 -0.093285 10 1 0 1.175861 -0.961918 1.371204 11 6 0 -0.015255 1.399959 -0.298857 12 1 0 -0.227920 1.440113 -1.373512 13 1 0 0.067406 2.439585 0.041375 14 6 0 1.318936 0.650542 -0.076898 15 1 0 1.931621 0.737859 -0.981482 16 1 0 1.891348 1.132695 0.724664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6412992 4.5447918 2.5929368 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1395381662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999314 -0.003967 0.000891 0.036801 Ang= -4.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639146562 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000327670 -0.000079765 -0.000164021 2 6 -0.000741728 -0.000307544 -0.000225353 3 6 -0.000625099 -0.000931592 -0.000276642 4 1 0.000007632 0.000316268 -0.000224900 5 1 -0.000379066 -0.000208157 0.000401032 6 6 0.000101411 0.001498275 0.000839082 7 1 0.000444169 -0.000272549 -0.000200938 8 6 0.000565871 -0.000844001 -0.000996634 9 1 -0.000488462 0.000456623 0.000386582 10 1 0.000018404 -0.000124568 0.000067826 11 6 -0.000029501 0.000855845 0.000854663 12 1 -0.000033553 0.000712788 0.000101688 13 1 0.000678609 -0.000304888 -0.000261473 14 6 -0.000048267 -0.000895360 -0.000221887 15 1 -0.000191352 0.000314885 -0.000216565 16 1 0.000393262 -0.000186259 0.000137541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498275 RMS 0.000508943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098107 RMS 0.000273093 Search for a saddle point. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00048 0.00410 0.01035 0.01377 0.02066 Eigenvalues --- 0.03023 0.03126 0.04453 0.04771 0.04950 Eigenvalues --- 0.05146 0.05940 0.06168 0.07564 0.08458 Eigenvalues --- 0.08713 0.09235 0.09731 0.10121 0.11624 Eigenvalues --- 0.12140 0.15999 0.16077 0.19375 0.20384 Eigenvalues --- 0.22040 0.23544 0.24864 0.26720 0.36015 Eigenvalues --- 0.36017 0.36179 0.36211 0.36257 0.36296 Eigenvalues --- 0.37235 0.37242 0.37283 0.37310 0.38439 Eigenvalues --- 0.42161 0.502681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D30 D31 D32 1 0.25798 0.25738 0.24724 0.24664 0.23525 D27 D28 D29 D26 D24 1 0.23405 0.23345 0.22451 0.21133 -0.20450 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00259 0.00012 -0.00051 -0.00048 2 R2 0.06296 0.00021 0.00095 0.00410 3 R3 0.00138 -0.00032 0.00005 0.01035 4 R4 0.00053 -0.00084 -0.00014 0.01377 5 R5 -0.24345 -0.00775 0.00001 0.02066 6 R6 -0.04485 0.00697 -0.00025 0.03023 7 R7 -0.00258 -0.00009 -0.00020 0.03126 8 R8 0.06386 0.00997 -0.00015 0.04453 9 R9 0.00057 -0.00191 0.00029 0.04771 10 R10 0.00126 -0.00075 -0.00006 0.04950 11 R11 -0.25907 0.00083 -0.00002 0.05146 12 R12 0.00612 -0.00146 0.00039 0.05940 13 R13 0.00630 -0.00017 0.00013 0.06168 14 R14 -0.02340 0.01418 0.00066 0.07564 15 R15 0.00608 0.00018 -0.00036 0.08458 16 R16 0.00622 -0.00051 0.00029 0.08713 17 A1 -0.10032 0.00854 0.00006 0.09235 18 A2 -0.04474 0.00334 0.00012 0.09731 19 A3 0.04882 -0.00521 -0.00046 0.10121 20 A4 -0.05949 0.00288 -0.00037 0.11624 21 A5 0.17960 -0.00582 0.00031 0.12140 22 A6 -0.02194 -0.00364 -0.00022 0.15999 23 A7 0.00462 0.00893 0.00034 0.16077 24 A8 0.01934 0.01424 -0.00030 0.19375 25 A9 -0.02404 -0.02347 0.00000 0.20384 26 A10 0.01734 0.01826 0.00018 0.22040 27 A11 -0.02069 -0.03270 -0.00153 0.23544 28 A12 0.00306 0.01571 0.00025 0.24864 29 A13 -0.04577 0.02046 0.00024 0.26720 30 A14 -0.09098 0.00017 -0.00012 0.36015 31 A15 0.03076 -0.02627 0.00002 0.36017 32 A16 -0.06806 0.01080 0.00011 0.36179 33 A17 0.00587 0.00753 0.00002 0.36211 34 A18 0.16517 -0.01101 -0.00019 0.36257 35 A19 0.13702 -0.00144 -0.00011 0.36296 36 A20 0.02596 -0.01042 0.00020 0.37235 37 A21 0.02746 -0.00816 -0.00012 0.37242 38 A22 -0.08178 0.00645 -0.00003 0.37283 39 A23 -0.07865 0.01391 -0.00006 0.37310 40 A24 -0.03349 0.00093 -0.00040 0.38439 41 A25 0.02917 -0.01696 0.00042 0.42161 42 A26 0.16850 -0.00927 -0.00085 0.50268 43 A27 0.00832 0.00892 0.000001000.00000 44 A28 0.00013 -0.00334 0.000001000.00000 45 A29 -0.02049 0.02100 0.000001000.00000 46 A30 -0.20124 0.00062 0.000001000.00000 47 D1 -0.28703 0.10490 0.000001000.00000 48 D2 -0.28811 0.09868 0.000001000.00000 49 D3 -0.12065 0.09374 0.000001000.00000 50 D4 -0.12172 0.08752 0.000001000.00000 51 D5 -0.09721 0.09969 0.000001000.00000 52 D6 -0.09829 0.09347 0.000001000.00000 53 D7 0.06995 0.00670 0.000001000.00000 54 D8 0.06456 0.00804 0.000001000.00000 55 D9 0.06066 -0.00468 0.000001000.00000 56 D10 0.08557 0.01043 0.000001000.00000 57 D11 0.08019 0.01178 0.000001000.00000 58 D12 0.07629 -0.00095 0.000001000.00000 59 D13 0.10750 0.00835 0.000001000.00000 60 D14 0.10211 0.00969 0.000001000.00000 61 D15 0.09822 -0.00303 0.000001000.00000 62 D16 0.03365 0.01457 0.000001000.00000 63 D17 0.04281 -0.02675 0.000001000.00000 64 D18 0.03521 0.02109 0.000001000.00000 65 D19 0.04438 -0.02023 0.000001000.00000 66 D20 0.03879 -0.13981 0.000001000.00000 67 D21 0.19803 -0.16392 0.000001000.00000 68 D22 0.03387 -0.13376 0.000001000.00000 69 D23 0.04747 -0.18039 0.000001000.00000 70 D24 0.20671 -0.20450 0.000001000.00000 71 D25 0.04254 -0.17434 0.000001000.00000 72 D26 -0.02253 0.21133 0.000001000.00000 73 D27 -0.16684 0.23405 0.000001000.00000 74 D28 -0.02274 0.23345 0.000001000.00000 75 D29 -0.05529 0.22451 0.000001000.00000 76 D30 -0.19961 0.24724 0.000001000.00000 77 D31 -0.05551 0.24664 0.000001000.00000 78 D32 -0.04136 0.23525 0.000001000.00000 79 D33 -0.18568 0.25798 0.000001000.00000 80 D34 -0.04157 0.25738 0.000001000.00000 81 D35 -0.00440 -0.14605 0.000001000.00000 82 D36 0.23279 -0.17204 0.000001000.00000 83 D37 -0.02050 -0.16146 0.000001000.00000 84 D38 -0.14041 -0.14842 0.000001000.00000 85 D39 0.09679 -0.17440 0.000001000.00000 86 D40 -0.15651 -0.16382 0.000001000.00000 87 D41 0.02440 -0.16499 0.000001000.00000 88 D42 0.26160 -0.19097 0.000001000.00000 89 D43 0.00831 -0.18040 0.000001000.00000 RFO step: Lambda0=3.258135172D-04 Lambda=-2.45673194D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06733689 RMS(Int)= 0.00259125 Iteration 2 RMS(Cart)= 0.00308261 RMS(Int)= 0.00060216 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00060216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 -0.00009 0.00000 -0.00026 -0.00026 2.05633 R2 2.85292 -0.00011 0.00000 -0.00085 -0.00050 2.85242 R3 2.08201 0.00012 0.00000 0.00034 0.00034 2.08235 R4 2.07119 -0.00011 0.00000 -0.00051 -0.00051 2.07068 R5 2.92095 -0.00110 0.00000 -0.00787 -0.00759 2.91336 R6 2.52830 -0.00079 0.00000 0.00060 0.00100 2.52930 R7 2.05672 0.00006 0.00000 0.00019 0.00019 2.05690 R8 2.85033 0.00066 0.00000 0.00503 0.00508 2.85541 R9 2.07148 -0.00022 0.00000 -0.00159 -0.00159 2.06989 R10 2.08104 -0.00001 0.00000 -0.00031 -0.00031 2.08072 R11 2.94579 0.00013 0.00000 -0.00235 -0.00292 2.94287 R12 2.07158 0.00023 0.00000 0.00009 0.00009 2.07167 R13 2.07303 -0.00011 0.00000 -0.00066 -0.00066 2.07238 R14 2.92203 0.00089 0.00000 0.01569 0.01525 2.93729 R15 2.07120 -0.00002 0.00000 -0.00011 -0.00011 2.07109 R16 2.07236 -0.00003 0.00000 -0.00023 -0.00023 2.07213 A1 1.92441 -0.00013 0.00000 0.00384 0.00373 1.92815 A2 1.94731 -0.00001 0.00000 -0.00356 -0.00317 1.94415 A3 1.89868 0.00031 0.00000 0.00780 0.00733 1.90601 A4 1.85423 0.00012 0.00000 0.00090 0.00083 1.85506 A5 1.90958 -0.00010 0.00000 -0.00211 -0.00209 1.90749 A6 1.92928 -0.00021 0.00000 -0.00712 -0.00691 1.92237 A7 2.08756 -0.00009 0.00000 0.00228 0.00262 2.09017 A8 2.11728 -0.00014 0.00000 0.00503 0.00537 2.12265 A9 2.07721 0.00024 0.00000 -0.00671 -0.00747 2.06975 A10 2.11263 0.00029 0.00000 0.01037 0.01084 2.12347 A11 2.09214 -0.00004 0.00000 -0.01615 -0.01715 2.07499 A12 2.07786 -0.00025 0.00000 0.00620 0.00666 2.08451 A13 1.94162 -0.00014 0.00000 0.00734 0.00800 1.94963 A14 1.88444 0.00002 0.00000 0.00323 0.00383 1.88827 A15 1.98097 -0.00002 0.00000 -0.01474 -0.01705 1.96392 A16 1.83714 0.00017 0.00000 0.00943 0.00911 1.84625 A17 1.92359 0.00004 0.00000 0.00007 0.00108 1.92468 A18 1.88919 -0.00007 0.00000 -0.00372 -0.00344 1.88576 A19 1.87322 -0.00023 0.00000 -0.00096 -0.00033 1.87289 A20 1.93322 -0.00020 0.00000 -0.01495 -0.01448 1.91874 A21 1.96375 0.00003 0.00000 0.00376 0.00176 1.96551 A22 1.85870 0.00012 0.00000 0.00328 0.00296 1.86167 A23 1.90272 0.00030 0.00000 0.01355 0.01383 1.91655 A24 1.92813 -0.00002 0.00000 -0.00401 -0.00321 1.92492 A25 1.98803 -0.00020 0.00000 -0.00481 -0.00786 1.98018 A26 1.90277 0.00049 0.00000 -0.00129 -0.00055 1.90222 A27 1.89498 -0.00036 0.00000 -0.00215 -0.00107 1.89391 A28 1.90207 -0.00035 0.00000 -0.00575 -0.00485 1.89722 A29 1.92006 0.00043 0.00000 0.01492 0.01580 1.93586 A30 1.85089 0.00001 0.00000 -0.00074 -0.00118 1.84970 D1 1.86873 -0.00013 0.00000 0.02098 0.02112 1.88985 D2 -1.32329 -0.00002 0.00000 0.03449 0.03448 -1.28880 D3 -0.18739 -0.00019 0.00000 0.01963 0.01968 -0.16771 D4 2.90378 -0.00008 0.00000 0.03314 0.03305 2.93682 D5 -2.32034 -0.00014 0.00000 0.02558 0.02545 -2.29489 D6 0.77083 -0.00002 0.00000 0.03909 0.03882 0.80965 D7 1.11728 0.00042 0.00000 0.05852 0.05871 1.17599 D8 3.13969 0.00034 0.00000 0.05395 0.05444 -3.08906 D9 -0.97577 0.00019 0.00000 0.04013 0.04069 -0.93508 D10 -3.06261 0.00040 0.00000 0.06669 0.06650 -2.99611 D11 -1.04021 0.00031 0.00000 0.06212 0.06223 -0.97798 D12 1.12752 0.00016 0.00000 0.04831 0.04848 1.17601 D13 -1.02655 0.00037 0.00000 0.06238 0.06228 -0.96427 D14 0.99585 0.00028 0.00000 0.05781 0.05801 1.05386 D15 -3.11960 0.00013 0.00000 0.04400 0.04426 -3.07534 D16 -0.01173 0.00007 0.00000 0.00749 0.00767 -0.00406 D17 -3.11708 0.00012 0.00000 -0.00603 -0.00616 -3.12324 D18 -3.10200 -0.00004 0.00000 -0.00617 -0.00587 -3.10787 D19 0.07583 0.00001 0.00000 -0.01969 -0.01970 0.05613 D20 -2.88500 0.00034 0.00000 -0.06252 -0.06194 -2.94695 D21 1.39064 0.00020 0.00000 -0.07968 -0.07961 1.31103 D22 -0.70365 0.00028 0.00000 -0.06801 -0.06738 -0.77102 D23 0.29211 0.00038 0.00000 -0.07586 -0.07555 0.21655 D24 -1.71544 0.00024 0.00000 -0.09303 -0.09322 -1.80866 D25 2.47346 0.00032 0.00000 -0.08136 -0.08099 2.39247 D26 0.42178 -0.00018 0.00000 0.13946 0.13938 0.56116 D27 -1.70658 0.00005 0.00000 0.15112 0.15130 -1.55528 D28 2.56759 -0.00003 0.00000 0.15383 0.15357 2.72116 D29 2.61279 -0.00034 0.00000 0.13804 0.13793 2.75072 D30 0.48443 -0.00011 0.00000 0.14969 0.14985 0.63428 D31 -1.52458 -0.00019 0.00000 0.15241 0.15212 -1.37246 D32 -1.66980 -0.00015 0.00000 0.14724 0.14744 -1.52236 D33 2.48502 0.00008 0.00000 0.15890 0.15937 2.64438 D34 0.47601 0.00000 0.00000 0.16161 0.16164 0.63764 D35 0.38534 -0.00011 0.00000 -0.12531 -0.12514 0.26020 D36 2.51409 0.00013 0.00000 -0.13450 -0.13465 2.37944 D37 -1.74672 0.00018 0.00000 -0.13033 -0.13002 -1.87674 D38 -1.69055 -0.00004 0.00000 -0.13546 -0.13517 -1.82572 D39 0.43820 0.00020 0.00000 -0.14465 -0.14467 0.29353 D40 2.46058 0.00025 0.00000 -0.14048 -0.14005 2.32053 D41 2.55588 -0.00035 0.00000 -0.14515 -0.14514 2.41074 D42 -1.59855 -0.00012 0.00000 -0.15433 -0.15465 -1.75320 D43 0.42382 -0.00007 0.00000 -0.15016 -0.15002 0.27380 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.274970 0.001800 NO RMS Displacement 0.067556 0.001200 NO Predicted change in Energy= 1.104828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.313288 1.294040 1.437663 2 6 0 -0.301503 1.372509 -0.732326 3 6 0 0.058521 0.693434 0.566766 4 1 0 0.506310 1.244784 -1.470825 5 1 0 -0.426543 2.452714 -0.597393 6 6 0 0.012811 -0.642964 0.625014 7 1 0 0.232161 -1.182676 1.544446 8 6 0 -0.324518 -1.417134 -0.628002 9 1 0 -0.522066 -2.472486 -0.411282 10 1 0 0.557886 -1.406712 -1.286495 11 6 0 -1.600143 0.752746 -1.285689 12 1 0 -2.410513 1.027568 -0.600413 13 1 0 -1.843948 1.200418 -2.256667 14 6 0 -1.518038 -0.794374 -1.410854 15 1 0 -2.453498 -1.227227 -1.038414 16 1 0 -1.441902 -1.098629 -2.461567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.256762 0.000000 3 C 1.088161 1.509437 0.000000 4 H 2.915302 1.101933 2.157841 0.000000 5 H 2.455876 1.095758 2.164629 1.758463 0.000000 6 C 2.121950 2.450162 1.338448 2.863507 3.357162 7 H 2.480344 3.463734 2.122686 3.880667 4.270530 8 C 3.467597 2.791687 2.455339 2.913147 3.871314 9 H 4.278216 3.864674 3.364032 3.999785 4.929641 10 H 3.843816 2.961372 2.845094 2.658395 4.042169 11 C 3.372071 1.541682 2.487222 2.171065 2.177380 12 H 3.412308 2.141099 2.751378 3.051664 2.442783 13 H 4.279078 2.175401 3.442121 2.478554 2.516043 14 C 3.978602 2.575992 2.934296 2.873977 3.520889 15 H 4.488078 3.388716 3.546235 3.880499 4.224335 16 H 4.899954 3.224485 3.825384 3.204478 4.137407 6 7 8 9 10 6 C 0.000000 7 H 1.088466 0.000000 8 C 1.511019 2.254860 0.000000 9 H 2.169597 2.461167 1.095336 0.000000 10 H 2.129386 2.858412 1.101072 1.751619 0.000000 11 C 2.863636 3.887526 2.601566 3.511262 3.052925 12 H 3.188235 4.058241 3.213829 3.981505 3.899720 13 H 3.892261 4.943463 3.436974 4.317759 3.675210 14 C 2.551702 3.456555 1.557298 2.192525 2.167922 15 H 3.031672 3.726381 2.176478 2.382099 3.026912 16 H 3.442499 4.342545 2.170703 2.633867 2.339843 11 12 13 14 15 11 C 0.000000 12 H 1.096280 0.000000 13 H 1.096654 1.758992 0.000000 14 C 1.554345 2.184673 2.191075 0.000000 15 H 2.170172 2.297344 2.783729 1.095974 0.000000 16 H 2.198936 2.987108 2.342913 1.096524 1.750779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.256538 -1.066703 -0.496192 2 6 0 -1.185779 0.712204 0.388082 3 6 0 -1.295650 -0.695503 -0.145483 4 1 0 -1.045065 0.700303 1.480928 5 1 0 -2.102746 1.282658 0.202505 6 6 0 -0.187482 -1.443040 -0.213269 7 1 0 -0.203546 -2.453215 -0.618296 8 6 0 1.109678 -0.874892 0.313764 9 1 0 1.968174 -1.491923 0.027375 10 1 0 1.075008 -0.902156 1.413952 11 6 0 0.018132 1.412583 -0.272865 12 1 0 -0.222012 1.541239 -1.334753 13 1 0 0.141541 2.418631 0.145809 14 6 0 1.336129 0.601967 -0.125306 15 1 0 1.863996 0.611534 -1.085735 16 1 0 2.011013 1.079725 0.594864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6428509 4.5500041 2.6095471 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2975784759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000034 -0.000821 0.012849 Ang= -1.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638968078 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000135837 -0.000084074 -0.000037558 2 6 0.000585967 0.001461488 0.001323058 3 6 0.000502032 -0.001753118 -0.000257820 4 1 0.000240987 0.000056649 0.000431335 5 1 0.000054995 0.000153275 0.000083739 6 6 -0.000441697 0.000732164 -0.000686595 7 1 0.000381696 0.000211599 -0.000205567 8 6 -0.000128586 0.001250829 -0.000204950 9 1 -0.000493353 0.000063182 0.000363261 10 1 0.000143531 -0.000630590 0.000030561 11 6 0.000089374 -0.001338295 -0.002491229 12 1 -0.000310135 -0.000861572 -0.000421168 13 1 -0.000347728 -0.000023537 -0.000137008 14 6 -0.000946275 0.000159735 0.002199843 15 1 0.000134439 -0.000393110 0.000168960 16 1 0.000398914 0.000995376 -0.000158861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491229 RMS 0.000764912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036924 RMS 0.000428901 Search for a saddle point. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00003 0.00351 0.01038 0.01386 0.02079 Eigenvalues --- 0.03038 0.03144 0.04458 0.04793 0.04920 Eigenvalues --- 0.05168 0.06025 0.06142 0.07601 0.08413 Eigenvalues --- 0.08702 0.09223 0.09602 0.10115 0.11508 Eigenvalues --- 0.12157 0.16002 0.16078 0.19267 0.20356 Eigenvalues --- 0.22077 0.23687 0.24822 0.26749 0.36015 Eigenvalues --- 0.36018 0.36179 0.36211 0.36257 0.36297 Eigenvalues --- 0.37234 0.37242 0.37283 0.37310 0.38268 Eigenvalues --- 0.42104 0.503091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D36 D33 D40 1 0.23390 0.23249 0.23035 -0.22436 0.22323 D43 D34 D27 D37 D28 1 0.22182 -0.22162 -0.22125 0.21968 -0.21851 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00256 0.00012 0.00013 -0.00003 2 R2 0.06646 0.00018 -0.00119 0.00351 3 R3 0.00181 0.00066 0.00020 0.01038 4 R4 0.00075 -0.00016 -0.00013 0.01386 5 R5 -0.25689 -0.01017 -0.00013 0.02079 6 R6 -0.04510 -0.00026 0.00024 0.03038 7 R7 -0.00248 0.00066 0.00049 0.03144 8 R8 0.06734 -0.00051 0.00108 0.04458 9 R9 0.00064 0.00052 -0.00074 0.04793 10 R10 0.00159 -0.00044 0.00033 0.04920 11 R11 -0.27156 0.01237 -0.00054 0.05168 12 R12 0.00668 0.00168 -0.00014 0.06025 13 R13 0.00678 -0.00001 0.00073 0.06142 14 R14 -0.02313 -0.00869 -0.00128 0.07601 15 R15 0.00660 -0.00015 -0.00010 0.08413 16 R16 0.00674 0.00079 -0.00015 0.08702 17 A1 -0.10385 0.00838 -0.00026 0.09223 18 A2 -0.04691 -0.00397 -0.00018 0.09602 19 A3 0.04935 -0.01495 -0.00011 0.10115 20 A4 -0.06197 0.00088 0.00014 0.11508 21 A5 0.18710 0.00476 -0.00020 0.12157 22 A6 -0.02183 0.00570 -0.00003 0.16002 23 A7 0.00437 -0.00272 -0.00026 0.16078 24 A8 0.01993 -0.00517 0.00042 0.19267 25 A9 -0.02431 0.00744 0.00032 0.20356 26 A10 0.01893 -0.00911 -0.00016 0.22077 27 A11 -0.02243 0.02017 0.00265 0.23687 28 A12 0.00335 -0.01150 0.00030 0.24822 29 A13 -0.04547 -0.01023 -0.00057 0.26749 30 A14 -0.09360 -0.00865 0.00008 0.36015 31 A15 0.03039 0.02634 -0.00021 0.36018 32 A16 -0.06985 -0.00736 -0.00007 0.36179 33 A17 0.00519 0.00095 0.00005 0.36211 34 A18 0.17313 -0.00325 0.00020 0.36257 35 A19 0.14262 -0.00314 -0.00011 0.36297 36 A20 0.02763 0.00953 -0.00019 0.37234 37 A21 0.02598 -0.00667 0.00018 0.37242 38 A22 -0.08423 0.00132 0.00023 0.37283 39 A23 -0.07955 0.00697 -0.00002 0.37310 40 A24 -0.03476 -0.00738 0.00037 0.38268 41 A25 0.02930 0.00813 -0.00080 0.42104 42 A26 0.17412 0.01256 -0.00111 0.50309 43 A27 0.01246 -0.00752 0.000001000.00000 44 A28 -0.00485 -0.00173 0.000001000.00000 45 A29 -0.02189 -0.00735 0.000001000.00000 46 A30 -0.20147 -0.00454 0.000001000.00000 47 D1 -0.29050 -0.02211 0.000001000.00000 48 D2 -0.29028 -0.03569 0.000001000.00000 49 D3 -0.11726 -0.02608 0.000001000.00000 50 D4 -0.11704 -0.03966 0.000001000.00000 51 D5 -0.09259 -0.02052 0.000001000.00000 52 D6 -0.09237 -0.03410 0.000001000.00000 53 D7 0.06975 -0.09550 0.000001000.00000 54 D8 0.06309 -0.09071 0.000001000.00000 55 D9 0.05691 -0.09796 0.000001000.00000 56 D10 0.08821 -0.09151 0.000001000.00000 57 D11 0.08154 -0.08672 0.000001000.00000 58 D12 0.07536 -0.09397 0.000001000.00000 59 D13 0.10991 -0.08440 0.000001000.00000 60 D14 0.10325 -0.07961 0.000001000.00000 61 D15 0.09707 -0.08687 0.000001000.00000 62 D16 0.03278 -0.00419 0.000001000.00000 63 D17 0.04070 0.01912 0.000001000.00000 64 D18 0.03293 0.00960 0.000001000.00000 65 D19 0.04085 0.03290 0.000001000.00000 66 D20 0.03295 0.07373 0.000001000.00000 67 D21 0.19966 0.09362 0.000001000.00000 68 D22 0.02782 0.08732 0.000001000.00000 69 D23 0.04048 0.09648 0.000001000.00000 70 D24 0.20719 0.11637 0.000001000.00000 71 D25 0.03535 0.11007 0.000001000.00000 72 D26 -0.01041 -0.20905 0.000001000.00000 73 D27 -0.14848 -0.22125 0.000001000.00000 74 D28 -0.00908 -0.21851 0.000001000.00000 75 D29 -0.04350 -0.20207 0.000001000.00000 76 D30 -0.18157 -0.21427 0.000001000.00000 77 D31 -0.04218 -0.21153 0.000001000.00000 78 D32 -0.02682 -0.21216 0.000001000.00000 79 D33 -0.16489 -0.22436 0.000001000.00000 80 D34 -0.02550 -0.22162 0.000001000.00000 81 D35 -0.01415 0.21018 0.000001000.00000 82 D36 0.22381 0.23035 0.000001000.00000 83 D37 -0.03527 0.21968 0.000001000.00000 84 D38 -0.15689 0.21374 0.000001000.00000 85 D39 0.08107 0.23390 0.000001000.00000 86 D40 -0.17801 0.22323 0.000001000.00000 87 D41 0.01455 0.21233 0.000001000.00000 88 D42 0.25251 0.23249 0.000001000.00000 89 D43 -0.00657 0.22182 0.000001000.00000 RFO step: Lambda0=1.172818857D-04 Lambda=-4.83905005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08774862 RMS(Int)= 0.00920037 Iteration 2 RMS(Cart)= 0.00913061 RMS(Int)= 0.00145138 Iteration 3 RMS(Cart)= 0.00007449 RMS(Int)= 0.00144952 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05633 -0.00005 0.00000 0.00008 0.00008 2.05640 R2 2.85242 0.00009 0.00000 -0.00097 -0.00043 2.85200 R3 2.08235 -0.00013 0.00000 -0.00089 -0.00089 2.08146 R4 2.07068 0.00016 0.00000 0.00094 0.00094 2.07163 R5 2.91336 0.00204 0.00000 0.01888 0.01847 2.93183 R6 2.52930 -0.00121 0.00000 -0.00232 -0.00113 2.52817 R7 2.05690 -0.00020 0.00000 -0.00078 -0.00078 2.05613 R8 2.85541 -0.00082 0.00000 -0.00735 -0.00675 2.84866 R9 2.06989 0.00010 0.00000 0.00111 0.00111 2.07099 R10 2.08072 0.00010 0.00000 0.00117 0.00117 2.08189 R11 2.94287 -0.00072 0.00000 -0.01851 -0.01905 2.92382 R12 2.07167 -0.00024 0.00000 -0.00179 -0.00179 2.06988 R13 2.07238 0.00018 0.00000 0.00019 0.00019 2.07256 R14 2.93729 -0.00132 0.00000 0.00283 0.00164 2.93892 R15 2.07109 0.00010 0.00000 0.00003 0.00003 2.07112 R16 2.07213 -0.00010 0.00000 -0.00059 -0.00059 2.07154 A1 1.92815 -0.00044 0.00000 -0.01774 -0.01685 1.91130 A2 1.94415 0.00023 0.00000 0.00261 0.00361 1.94776 A3 1.90601 -0.00022 0.00000 0.02748 0.02419 1.93020 A4 1.85506 -0.00007 0.00000 -0.00375 -0.00424 1.85082 A5 1.90749 0.00014 0.00000 -0.00345 -0.00311 1.90438 A6 1.92237 0.00038 0.00000 -0.00646 -0.00499 1.91738 A7 2.09017 0.00001 0.00000 -0.00355 -0.00305 2.08712 A8 2.12265 -0.00018 0.00000 -0.00260 -0.00211 2.12054 A9 2.06975 0.00016 0.00000 0.00708 0.00573 2.07548 A10 2.12347 -0.00028 0.00000 -0.00233 -0.00177 2.12170 A11 2.07499 0.00029 0.00000 -0.00349 -0.00462 2.07037 A12 2.08451 -0.00001 0.00000 0.00601 0.00655 2.09106 A13 1.94963 -0.00002 0.00000 -0.00025 0.00054 1.95017 A14 1.88827 -0.00014 0.00000 0.01323 0.01435 1.90263 A15 1.96392 0.00024 0.00000 -0.01683 -0.02038 1.94354 A16 1.84625 0.00001 0.00000 0.00223 0.00180 1.84805 A17 1.92468 -0.00025 0.00000 -0.00962 -0.00799 1.91669 A18 1.88576 0.00017 0.00000 0.01363 0.01393 1.89968 A19 1.87289 0.00047 0.00000 0.00396 0.00608 1.87897 A20 1.91874 0.00036 0.00000 -0.00836 -0.00643 1.91231 A21 1.96551 -0.00016 0.00000 0.02200 0.01530 1.98081 A22 1.86167 -0.00008 0.00000 -0.00643 -0.00743 1.85424 A23 1.91655 -0.00087 0.00000 -0.02118 -0.01944 1.89711 A24 1.92492 0.00027 0.00000 0.00814 0.01024 1.93515 A25 1.98018 0.00036 0.00000 0.00665 -0.00016 1.98002 A26 1.90222 -0.00017 0.00000 -0.01694 -0.01494 1.88728 A27 1.89391 0.00000 0.00000 0.00491 0.00713 1.90104 A28 1.89722 0.00013 0.00000 0.00546 0.00744 1.90466 A29 1.93586 -0.00061 0.00000 -0.00610 -0.00409 1.93177 A30 1.84970 0.00029 0.00000 0.00565 0.00465 1.85435 D1 1.88985 -0.00024 0.00000 -0.04466 -0.04421 1.84564 D2 -1.28880 -0.00034 0.00000 -0.01680 -0.01714 -1.30594 D3 -0.16771 -0.00001 0.00000 -0.03026 -0.03051 -0.19822 D4 2.93682 -0.00011 0.00000 -0.00240 -0.00343 2.93339 D5 -2.29489 -0.00048 0.00000 -0.04248 -0.04340 -2.33829 D6 0.80965 -0.00058 0.00000 -0.01462 -0.01633 0.79332 D7 1.17599 0.00007 0.00000 0.14608 0.14601 1.32200 D8 -3.08906 0.00042 0.00000 0.13631 0.13721 -2.95184 D9 -0.93508 0.00093 0.00000 0.15629 0.15671 -0.77836 D10 -2.99611 -0.00052 0.00000 0.13916 0.13832 -2.85779 D11 -0.97798 -0.00017 0.00000 0.12940 0.12952 -0.84845 D12 1.17601 0.00034 0.00000 0.14938 0.14902 1.32503 D13 -0.96427 -0.00031 0.00000 0.12891 0.12859 -0.83569 D14 1.05386 0.00004 0.00000 0.11915 0.11979 1.17365 D15 -3.07534 0.00055 0.00000 0.13912 0.13929 -2.93605 D16 -0.00406 -0.00021 0.00000 -0.00156 -0.00151 -0.00557 D17 -3.12324 -0.00024 0.00000 -0.01148 -0.01224 -3.13547 D18 -3.10787 -0.00011 0.00000 -0.02994 -0.02911 -3.13698 D19 0.05613 -0.00015 0.00000 -0.03987 -0.03983 0.01630 D20 -2.94695 0.00020 0.00000 -0.00937 -0.00817 -2.95512 D21 1.31103 0.00029 0.00000 -0.01991 -0.01945 1.29158 D22 -0.77102 0.00003 0.00000 -0.03532 -0.03358 -0.80460 D23 0.21655 0.00017 0.00000 -0.01896 -0.01860 0.19795 D24 -1.80866 0.00026 0.00000 -0.02950 -0.02987 -1.83853 D25 2.39247 0.00000 0.00000 -0.04492 -0.04401 2.34847 D26 0.56116 0.00006 0.00000 0.16977 0.16939 0.73055 D27 -1.55528 -0.00022 0.00000 0.17051 0.17065 -1.38463 D28 2.72116 -0.00047 0.00000 0.17016 0.16933 2.89049 D29 2.75072 0.00002 0.00000 0.14940 0.14935 2.90008 D30 0.63428 -0.00027 0.00000 0.15014 0.15061 0.78489 D31 -1.37246 -0.00052 0.00000 0.14980 0.14928 -1.22318 D32 -1.52236 -0.00002 0.00000 0.15457 0.15499 -1.36737 D33 2.64438 -0.00030 0.00000 0.15531 0.15625 2.80063 D34 0.63764 -0.00055 0.00000 0.15497 0.15492 0.79257 D35 0.26020 -0.00051 0.00000 -0.22183 -0.22190 0.03829 D36 2.37944 -0.00039 0.00000 -0.23513 -0.23575 2.14369 D37 -1.87674 -0.00031 0.00000 -0.22850 -0.22804 -2.10477 D38 -1.82572 -0.00041 0.00000 -0.22667 -0.22606 -2.05178 D39 0.29353 -0.00029 0.00000 -0.23997 -0.23990 0.05362 D40 2.32053 -0.00021 0.00000 -0.23334 -0.23219 2.08834 D41 2.41074 0.00005 0.00000 -0.21093 -0.21136 2.19938 D42 -1.75320 0.00016 0.00000 -0.22423 -0.22521 -1.97841 D43 0.27380 0.00024 0.00000 -0.21760 -0.21749 0.05631 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.382451 0.001800 NO RMS Displacement 0.093046 0.001200 NO Predicted change in Energy=-1.629424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.276787 1.255605 1.474085 2 6 0 -0.310317 1.384180 -0.698993 3 6 0 0.036423 0.673636 0.586548 4 1 0 0.535010 1.307902 -1.401005 5 1 0 -0.473321 2.455982 -0.536357 6 6 0 0.029068 -0.664009 0.608634 7 1 0 0.267962 -1.220028 1.512867 8 6 0 -0.305391 -1.405375 -0.660581 9 1 0 -0.463328 -2.474157 -0.476713 10 1 0 0.551522 -1.341407 -1.350022 11 6 0 -1.569268 0.752351 -1.349264 12 1 0 -2.442256 1.091347 -0.781174 13 1 0 -1.693672 1.144597 -2.365892 14 6 0 -1.550509 -0.802741 -1.353687 15 1 0 -2.442293 -1.174152 -0.836030 16 1 0 -1.608112 -1.187720 -2.378456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.254660 0.000000 3 C 1.088202 1.509211 0.000000 4 H 2.887136 1.101461 2.145052 0.000000 5 H 2.458749 1.096258 2.167375 1.755687 0.000000 6 C 2.120210 2.453599 1.337848 2.860605 3.361212 7 H 2.475952 3.465346 2.120764 3.866832 4.273391 8 C 3.460715 2.789823 2.448358 2.935366 3.867003 9 H 4.273700 3.867762 3.359893 4.019324 4.930511 10 H 3.846496 2.931796 2.841836 2.649851 4.016531 11 C 3.410643 1.551457 2.516309 2.176994 2.182723 12 H 3.536435 2.153524 2.861643 3.048803 2.408085 13 H 4.317460 2.179363 3.454264 2.434071 2.560505 14 C 3.946149 2.597945 2.909047 2.967565 3.528121 15 H 4.316682 3.333041 3.403246 3.917157 4.140595 16 H 4.936067 3.334596 3.867867 3.431692 4.237646 6 7 8 9 10 6 C 0.000000 7 H 1.088055 0.000000 8 C 1.507446 2.255429 0.000000 9 H 2.167272 2.462935 1.095923 0.000000 10 H 2.137326 2.879457 1.101690 1.753771 0.000000 11 C 2.897261 3.931601 2.593733 3.520626 2.980197 12 H 3.334709 4.236786 3.288519 4.089214 3.899306 13 H 3.884160 4.948154 3.367160 4.263582 3.500444 14 C 2.522898 3.420248 1.547218 2.178229 2.169956 15 H 2.907735 3.586767 2.156524 2.394875 3.042218 16 H 3.446352 4.320080 2.166922 2.565557 2.396939 11 12 13 14 15 11 C 0.000000 12 H 1.095332 0.000000 13 H 1.096752 1.753438 0.000000 14 C 1.555211 2.170380 2.199359 0.000000 15 H 2.176464 2.266163 2.877066 1.095989 0.000000 16 H 2.196501 2.905383 2.333919 1.096211 1.753602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.788277 -1.720136 -0.551710 2 6 0 -1.366563 0.298965 0.358717 3 6 0 -1.004458 -1.064400 -0.177782 4 1 0 -1.293608 0.293059 1.457744 5 1 0 -2.404994 0.561663 0.125412 6 6 0 0.281431 -1.433352 -0.192050 7 1 0 0.591178 -2.404299 -0.573078 8 6 0 1.313161 -0.476993 0.349525 9 1 0 2.332504 -0.804331 0.115353 10 1 0 1.246399 -0.461926 1.449087 11 6 0 -0.409293 1.380323 -0.208133 12 1 0 -0.703273 1.573473 -1.245447 13 1 0 -0.557732 2.322518 0.333252 14 6 0 1.087130 0.957424 -0.184556 15 1 0 1.491352 1.010252 -1.201909 16 1 0 1.677999 1.657929 0.416979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6314483 4.5564119 2.6042773 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2447897518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987775 -0.000333 0.002296 -0.155871 Ang= -17.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639096595 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000128619 0.000022826 -0.000003479 2 6 -0.001263873 -0.000516135 -0.000424492 3 6 -0.000174382 -0.000276892 0.000448795 4 1 0.000040055 -0.000089122 -0.000129811 5 1 0.000000296 -0.000339896 0.000185096 6 6 0.000617452 0.001450654 -0.000087630 7 1 0.000024927 -0.000060508 -0.000010512 8 6 0.000673999 -0.001551276 -0.000012038 9 1 0.000014337 0.000066829 0.000416701 10 1 -0.000091574 -0.000087896 -0.000109808 11 6 0.000004613 0.000245036 0.000969094 12 1 -0.000263669 0.000686863 0.000055542 13 1 0.000624131 -0.000347367 0.000025780 14 6 -0.000325569 0.000544826 -0.000925037 15 1 0.000004114 0.000131272 -0.000071123 16 1 -0.000013476 0.000120786 -0.000327078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551276 RMS 0.000490914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001244894 RMS 0.000286148 Search for a saddle point. Step number 48 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00336 0.01039 0.01388 0.02077 Eigenvalues --- 0.03056 0.03077 0.04412 0.04725 0.04910 Eigenvalues --- 0.05164 0.06021 0.06089 0.07618 0.08507 Eigenvalues --- 0.08787 0.09335 0.09524 0.10191 0.11384 Eigenvalues --- 0.12263 0.16009 0.16083 0.19336 0.20416 Eigenvalues --- 0.22143 0.23864 0.24895 0.26805 0.36015 Eigenvalues --- 0.36018 0.36179 0.36211 0.36257 0.36297 Eigenvalues --- 0.37235 0.37242 0.37283 0.37312 0.38216 Eigenvalues --- 0.42097 0.503371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D39 D43 D36 D40 1 0.24916 0.24584 0.23719 0.23432 0.23388 D41 D38 D37 D35 D33 1 0.22786 0.22454 0.22236 0.21303 -0.21194 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00256 -0.00009 0.00011 0.00011 2 R2 0.06792 0.00013 0.00044 0.00336 3 R3 0.00162 0.00015 0.00019 0.01039 4 R4 0.00083 0.00056 -0.00036 0.01388 5 R5 -0.25309 -0.00404 0.00022 0.02077 6 R6 -0.04388 -0.00077 0.00026 0.03056 7 R7 -0.00260 0.00051 -0.00051 0.03077 8 R8 0.06448 -0.00160 0.00031 0.04412 9 R9 0.00074 0.00028 0.00005 0.04725 10 R10 0.00168 -0.00053 -0.00006 0.04910 11 R11 -0.27294 0.01088 0.00018 0.05164 12 R12 0.00635 0.00035 -0.00003 0.06021 13 R13 0.00670 0.00057 0.00040 0.06089 14 R14 -0.02253 -0.00666 0.00028 0.07618 15 R15 0.00651 0.00014 0.00010 0.08507 16 R16 0.00657 -0.00003 0.00031 0.08787 17 A1 -0.10527 0.01230 0.00019 0.09335 18 A2 -0.04650 -0.00414 -0.00019 0.09524 19 A3 0.04951 -0.01597 0.00026 0.10191 20 A4 -0.06247 0.00082 -0.00036 0.11384 21 A5 0.18547 0.00653 -0.00002 0.12263 22 A6 -0.01982 0.00163 0.00001 0.16009 23 A7 0.00316 -0.00278 0.00020 0.16083 24 A8 0.01819 -0.00540 0.00105 0.19336 25 A9 -0.02132 0.00798 0.00063 0.20416 26 A10 0.01865 -0.00686 0.00024 0.22143 27 A11 -0.02309 0.01609 -0.00102 0.23864 28 A12 0.00437 -0.00954 -0.00075 0.24895 29 A13 -0.04365 -0.00848 0.00107 0.26805 30 A14 -0.09083 -0.01229 0.00001 0.36015 31 A15 0.02610 0.03307 0.00006 0.36018 32 A16 -0.06822 -0.00835 0.00017 0.36179 33 A17 0.00421 -0.00269 0.00006 0.36211 34 A18 0.17348 -0.00354 -0.00022 0.36257 35 A19 0.14239 -0.00861 0.00020 0.36297 36 A20 0.02946 0.01333 0.00044 0.37235 37 A21 0.02425 0.00158 -0.00020 0.37242 38 A22 -0.08522 0.00083 -0.00030 0.37283 39 A23 -0.08072 -0.00237 0.00019 0.37312 40 A24 -0.03369 -0.00513 -0.00022 0.38216 41 A25 0.02948 0.01790 0.00056 0.42097 42 A26 0.17263 0.00917 -0.00077 0.50337 43 A27 0.01107 -0.01048 0.000001000.00000 44 A28 -0.00270 -0.00310 0.000001000.00000 45 A29 -0.02108 -0.01137 0.000001000.00000 46 A30 -0.20067 -0.00293 0.000001000.00000 47 D1 -0.29362 -0.00829 0.000001000.00000 48 D2 -0.29079 -0.03028 0.000001000.00000 49 D3 -0.12282 -0.01451 0.000001000.00000 50 D4 -0.12000 -0.03650 0.000001000.00000 51 D5 -0.10004 -0.00236 0.000001000.00000 52 D6 -0.09722 -0.02435 0.000001000.00000 53 D7 0.08878 -0.12079 0.000001000.00000 54 D8 0.08055 -0.11757 0.000001000.00000 55 D9 0.07680 -0.11285 0.000001000.00000 56 D10 0.10820 -0.11136 0.000001000.00000 57 D11 0.09997 -0.10814 0.000001000.00000 58 D12 0.09622 -0.10342 0.000001000.00000 59 D13 0.12761 -0.10575 0.000001000.00000 60 D14 0.11939 -0.10253 0.000001000.00000 61 D15 0.11563 -0.09781 0.000001000.00000 62 D16 0.03239 -0.01215 0.000001000.00000 63 D17 0.03847 0.01885 0.000001000.00000 64 D18 0.02961 0.01026 0.000001000.00000 65 D19 0.03569 0.04126 0.000001000.00000 66 D20 0.03054 0.04800 0.000001000.00000 67 D21 0.19598 0.07082 0.000001000.00000 68 D22 0.02334 0.06256 0.000001000.00000 69 D23 0.03641 0.07843 0.000001000.00000 70 D24 0.20185 0.10125 0.000001000.00000 71 D25 0.02920 0.09298 0.000001000.00000 72 D26 0.01053 -0.19482 0.000001000.00000 73 D27 -0.12682 -0.20891 0.000001000.00000 74 D28 0.01222 -0.20486 0.000001000.00000 75 D29 -0.02411 -0.18438 0.000001000.00000 76 D30 -0.16147 -0.19848 0.000001000.00000 77 D31 -0.02243 -0.19442 0.000001000.00000 78 D32 -0.00594 -0.19784 0.000001000.00000 79 D33 -0.14329 -0.21194 0.000001000.00000 80 D34 -0.00426 -0.20788 0.000001000.00000 81 D35 -0.04839 0.21303 0.000001000.00000 82 D36 0.18911 0.23432 0.000001000.00000 83 D37 -0.06838 0.22236 0.000001000.00000 84 D38 -0.18774 0.22454 0.000001000.00000 85 D39 0.04976 0.24584 0.000001000.00000 86 D40 -0.20773 0.23388 0.000001000.00000 87 D41 -0.01743 0.22786 0.000001000.00000 88 D42 0.22007 0.24916 0.000001000.00000 89 D43 -0.03742 0.23719 0.000001000.00000 RFO step: Lambda0=1.714728531D-04 Lambda=-1.15462915D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10510043 RMS(Int)= 0.06909006 Iteration 2 RMS(Cart)= 0.06525020 RMS(Int)= 0.00475626 Iteration 3 RMS(Cart)= 0.00309086 RMS(Int)= 0.00388284 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00388284 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00388284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 0.00004 0.00000 0.00039 0.00039 2.05679 R2 2.85200 -0.00006 0.00000 -0.00152 0.00057 2.85257 R3 2.08146 0.00012 0.00000 0.00029 0.00029 2.08175 R4 2.07163 -0.00031 0.00000 -0.00158 -0.00158 2.07005 R5 2.93183 -0.00110 0.00000 0.00056 0.00078 2.93261 R6 2.52817 -0.00059 0.00000 0.00001 0.00328 2.53145 R7 2.05613 0.00003 0.00000 -0.00064 -0.00064 2.05549 R8 2.84866 0.00073 0.00000 0.00253 0.00340 2.85206 R9 2.07099 0.00000 0.00000 -0.00004 -0.00004 2.07095 R10 2.08189 -0.00001 0.00000 0.00095 0.00095 2.08284 R11 2.92382 0.00124 0.00000 -0.01420 -0.01704 2.90678 R12 2.06988 0.00045 0.00000 0.00081 0.00081 2.07069 R13 2.07256 -0.00022 0.00000 -0.00154 -0.00154 2.07102 R14 2.93892 -0.00002 0.00000 0.01105 0.00796 2.94688 R15 2.07112 -0.00008 0.00000 -0.00060 -0.00060 2.07052 R16 2.07154 0.00026 0.00000 0.00096 0.00096 2.07250 A1 1.91130 -0.00024 0.00000 -0.02385 -0.02236 1.88894 A2 1.94776 -0.00025 0.00000 0.00397 0.00620 1.95395 A3 1.93020 0.00068 0.00000 0.03238 0.02589 1.95610 A4 1.85082 0.00017 0.00000 -0.00136 -0.00223 1.84859 A5 1.90438 -0.00017 0.00000 -0.01179 -0.01126 1.89312 A6 1.91738 -0.00021 0.00000 -0.00157 0.00139 1.91877 A7 2.08712 0.00015 0.00000 0.00340 0.00447 2.09159 A8 2.12054 0.00015 0.00000 0.00774 0.00884 2.12938 A9 2.07548 -0.00030 0.00000 -0.01072 -0.01384 2.06164 A10 2.12170 -0.00007 0.00000 0.00658 0.00826 2.12996 A11 2.07037 0.00026 0.00000 -0.01789 -0.02272 2.04765 A12 2.09106 -0.00019 0.00000 0.01185 0.01369 2.10475 A13 1.95017 -0.00004 0.00000 0.00841 0.01170 1.96187 A14 1.90263 0.00005 0.00000 0.02332 0.02627 1.92890 A15 1.94354 -0.00024 0.00000 -0.05163 -0.06336 1.88017 A16 1.84805 0.00001 0.00000 0.01355 0.01169 1.85974 A17 1.91669 0.00042 0.00000 0.00361 0.00908 1.92577 A18 1.89968 -0.00019 0.00000 0.00653 0.00765 1.90733 A19 1.87897 -0.00025 0.00000 0.01634 0.02226 1.90123 A20 1.91231 -0.00008 0.00000 -0.02887 -0.02489 1.88742 A21 1.98081 0.00002 0.00000 0.00219 -0.01394 1.96687 A22 1.85424 0.00008 0.00000 -0.00130 -0.00360 1.85064 A23 1.89711 0.00044 0.00000 0.01068 0.01458 1.91169 A24 1.93515 -0.00020 0.00000 0.00174 0.00679 1.94194 A25 1.98002 -0.00016 0.00000 -0.02441 -0.04322 1.93680 A26 1.88728 0.00026 0.00000 -0.01514 -0.01093 1.87635 A27 1.90104 0.00003 0.00000 0.01584 0.02327 1.92431 A28 1.90466 -0.00025 0.00000 0.00450 0.00877 1.91343 A29 1.93177 0.00013 0.00000 0.01657 0.02267 1.95444 A30 1.85435 0.00001 0.00000 0.00363 0.00075 1.85510 D1 1.84564 0.00000 0.00000 -0.00916 -0.00809 1.83755 D2 -1.30594 0.00009 0.00000 0.03871 0.03782 -1.26812 D3 -0.19822 0.00010 0.00000 0.00507 0.00487 -0.19335 D4 2.93339 0.00019 0.00000 0.05294 0.05078 2.98417 D5 -2.33829 0.00006 0.00000 -0.01870 -0.02049 -2.35879 D6 0.79332 0.00016 0.00000 0.02917 0.02541 0.81873 D7 1.32200 0.00024 0.00000 0.22816 0.22859 1.55059 D8 -2.95184 0.00016 0.00000 0.22051 0.22311 -2.72873 D9 -0.77836 -0.00015 0.00000 0.20210 0.20362 -0.57474 D10 -2.85779 0.00026 0.00000 0.21130 0.20960 -2.64819 D11 -0.84845 0.00017 0.00000 0.20365 0.20412 -0.64433 D12 1.32503 -0.00013 0.00000 0.18524 0.18463 1.50966 D13 -0.83569 0.00025 0.00000 0.20207 0.20133 -0.63435 D14 1.17365 0.00016 0.00000 0.19442 0.19586 1.36951 D15 -2.93605 -0.00014 0.00000 0.17601 0.17637 -2.75968 D16 -0.00557 0.00021 0.00000 0.02550 0.02613 0.02056 D17 -3.13547 0.00017 0.00000 -0.02777 -0.02926 3.11845 D18 -3.13698 0.00012 0.00000 -0.02329 -0.02080 3.12540 D19 0.01630 0.00008 0.00000 -0.07656 -0.07619 -0.05989 D20 -2.95512 0.00006 0.00000 -0.04982 -0.04619 -3.00131 D21 1.29158 0.00004 0.00000 -0.08580 -0.08501 1.20657 D22 -0.80460 0.00040 0.00000 -0.07684 -0.07146 -0.87606 D23 0.19795 0.00002 0.00000 -0.10211 -0.10071 0.09725 D24 -1.83853 0.00000 0.00000 -0.13808 -0.13953 -1.97806 D25 2.34847 0.00036 0.00000 -0.12912 -0.12597 2.22249 D26 0.73055 -0.00040 0.00000 0.30147 0.29945 1.03001 D27 -1.38463 -0.00016 0.00000 0.32221 0.32236 -1.06227 D28 2.89049 -0.00032 0.00000 0.31770 0.31525 -3.07745 D29 2.90008 -0.00032 0.00000 0.27855 0.27744 -3.10567 D30 0.78489 -0.00008 0.00000 0.29929 0.30034 1.08523 D31 -1.22318 -0.00025 0.00000 0.29479 0.29323 -0.92995 D32 -1.36737 -0.00018 0.00000 0.30042 0.30107 -1.06630 D33 2.80063 0.00006 0.00000 0.32116 0.32397 3.12460 D34 0.79257 -0.00011 0.00000 0.31665 0.31686 1.10943 D35 0.03829 -0.00002 0.00000 -0.35291 -0.35019 -0.31190 D36 2.14369 0.00002 0.00000 -0.38512 -0.38556 1.75813 D37 -2.10477 -0.00004 0.00000 -0.36847 -0.36571 -2.47048 D38 -2.05178 -0.00002 0.00000 -0.38237 -0.37953 -2.43130 D39 0.05362 0.00002 0.00000 -0.41458 -0.41489 -0.36127 D40 2.08834 -0.00004 0.00000 -0.39793 -0.39504 1.69330 D41 2.19938 -0.00027 0.00000 -0.38812 -0.38790 1.81148 D42 -1.97841 -0.00022 0.00000 -0.42033 -0.42327 -2.40168 D43 0.05631 -0.00029 0.00000 -0.40368 -0.40341 -0.34710 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.634185 0.001800 NO RMS Displacement 0.163377 0.001200 NO Predicted change in Energy= 6.081194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.160939 1.198197 1.536737 2 6 0 -0.330161 1.374504 -0.660071 3 6 0 -0.025975 0.638415 0.622222 4 1 0 0.562795 1.329125 -1.303593 5 1 0 -0.521075 2.438992 -0.485811 6 6 0 0.045413 -0.698635 0.581097 7 1 0 0.275158 -1.291613 1.463551 8 6 0 -0.263896 -1.368688 -0.735408 9 1 0 -0.319770 -2.459505 -0.645986 10 1 0 0.526371 -1.154125 -1.473156 11 6 0 -1.521608 0.741850 -1.427207 12 1 0 -2.453345 1.200341 -1.077436 13 1 0 -1.429133 1.013280 -2.484963 14 6 0 -1.601204 -0.804855 -1.245076 15 1 0 -2.367005 -1.048900 -0.500434 16 1 0 -1.899199 -1.312372 -2.170507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.257926 0.000000 3 C 1.088408 1.509514 0.000000 4 H 2.871603 1.101612 2.128965 0.000000 5 H 2.468889 1.095422 2.171391 1.753667 0.000000 6 C 2.127103 2.445294 1.339586 2.816302 3.362128 7 H 2.493503 3.461844 2.126858 3.822053 4.283855 8 C 3.454277 2.745027 2.434795 2.878272 3.824509 9 H 4.286508 3.834050 3.360324 3.945262 4.905248 10 H 3.837501 2.790827 2.812275 2.489299 3.870721 11 C 3.438631 1.551868 2.539247 2.169080 2.183480 12 H 3.697078 2.170815 3.016078 3.027348 2.370220 13 H 4.328579 2.160661 3.429865 2.337343 2.617983 14 C 3.854329 2.589863 2.837459 3.039768 3.502243 15 H 3.948419 3.169717 3.096418 3.857952 3.946272 16 H 4.928568 3.458699 3.887656 3.713551 4.337068 6 7 8 9 10 6 C 0.000000 7 H 1.087718 0.000000 8 C 1.509247 2.265379 0.000000 9 H 2.177098 2.483557 1.095902 0.000000 10 H 2.158413 2.950637 1.102194 1.761869 0.000000 11 C 2.926403 3.964823 2.552410 3.507620 2.791244 12 H 3.549737 4.484550 3.392725 4.258259 3.818221 13 H 3.808630 4.879335 3.176868 4.083229 3.089561 14 C 2.461206 3.330815 1.538201 2.176890 2.168083 15 H 2.666862 3.301087 2.140221 2.490415 3.054322 16 H 3.424837 4.234931 2.176441 2.476828 2.528780 11 12 13 14 15 11 C 0.000000 12 H 1.095759 0.000000 13 H 1.095935 1.750752 0.000000 14 C 1.559424 2.185191 2.207383 0.000000 15 H 2.186410 2.323676 3.011734 1.095674 0.000000 16 H 2.216957 2.795641 2.393428 1.096721 1.754253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.413726 -2.406948 -0.654343 2 6 0 -1.012537 -0.958848 0.329023 3 6 0 0.314718 -1.408783 -0.231856 4 1 0 -0.943464 -0.969501 1.428416 5 1 0 -1.821573 -1.651251 0.072139 6 6 0 1.352585 -0.565640 -0.151651 7 1 0 2.340661 -0.829957 -0.521749 8 6 0 1.089456 0.803976 0.425187 9 1 0 1.952137 1.472330 0.324763 10 1 0 0.870487 0.733617 1.503117 11 6 0 -1.381232 0.478125 -0.126462 12 1 0 -1.930414 0.421154 -1.072952 13 1 0 -2.080921 0.898852 0.604632 14 6 0 -0.130568 1.392601 -0.303595 15 1 0 0.124273 1.465878 -1.366698 16 1 0 -0.319436 2.417242 0.038803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6827607 4.5716096 2.6602058 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1191158189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885876 0.003164 0.002284 -0.463905 Ang= 55.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637947028 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000326744 -0.000251650 -0.000052550 2 6 0.000435601 0.001497944 0.001847418 3 6 0.002141733 -0.001678148 0.000532693 4 1 -0.000416932 0.000471948 -0.000051917 5 1 0.000147230 -0.000007516 0.000609291 6 6 0.002286845 0.003695066 -0.000768269 7 1 0.000183316 -0.000261298 -0.000177924 8 6 -0.000234004 -0.004351851 0.002841200 9 1 0.000490243 0.000151909 0.001291847 10 1 -0.000130365 -0.000808277 0.000370274 11 6 -0.002551149 -0.003502144 -0.000353086 12 1 -0.000499490 -0.000717131 0.000194676 13 1 -0.000235651 -0.001786195 -0.001076044 14 6 -0.000983535 0.004495663 -0.003371700 15 1 -0.000438228 0.000392597 -0.000065029 16 1 0.000131130 0.002659084 -0.001770880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004495663 RMS 0.001652874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004894081 RMS 0.001098569 Search for a saddle point. Step number 49 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00406 0.01049 0.01398 0.02085 Eigenvalues --- 0.03092 0.03207 0.04313 0.04729 0.04890 Eigenvalues --- 0.05292 0.05971 0.06384 0.07498 0.08266 Eigenvalues --- 0.08583 0.09057 0.09439 0.10028 0.11091 Eigenvalues --- 0.12275 0.16000 0.16049 0.18846 0.19942 Eigenvalues --- 0.22193 0.24007 0.25078 0.26794 0.36015 Eigenvalues --- 0.36018 0.36180 0.36210 0.36257 0.36297 Eigenvalues --- 0.37234 0.37242 0.37282 0.37313 0.38033 Eigenvalues --- 0.42094 0.502491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.25443 0.25147 0.24788 0.24492 0.23513 D36 D37 D41 D35 D7 1 0.23338 0.23042 0.22859 0.21408 -0.20678 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00261 -0.00024 0.00038 0.00039 2 R2 0.06830 0.00000 0.00291 0.00406 3 R3 0.00118 0.00049 -0.00027 0.01049 4 R4 0.00027 -0.00052 -0.00128 0.01398 5 R5 -0.23869 -0.00873 -0.00040 0.02085 6 R6 -0.03992 -0.00276 0.00010 0.03092 7 R7 -0.00276 -0.00012 0.00122 0.03207 8 R8 0.05869 0.00528 0.00022 0.04313 9 R9 0.00038 -0.00117 -0.00092 0.04729 10 R10 0.00131 -0.00064 -0.00072 0.04890 11 R11 -0.26300 0.00956 0.00239 0.05292 12 R12 0.00580 -0.00065 0.00077 0.05971 13 R13 0.00583 0.00013 0.00302 0.06384 14 R14 -0.02075 0.00883 -0.00173 0.07498 15 R15 0.00578 0.00038 0.00036 0.08266 16 R16 0.00601 -0.00055 0.00039 0.08583 17 A1 -0.10027 0.01688 -0.00172 0.09057 18 A2 -0.04638 0.00015 -0.00125 0.09439 19 A3 0.04937 -0.02550 0.00108 0.10028 20 A4 -0.05978 0.00591 0.00028 0.11091 21 A5 0.17337 0.00701 -0.00064 0.12275 22 A6 -0.01589 -0.00192 0.00049 0.16000 23 A7 0.00101 0.00713 0.00036 0.16049 24 A8 0.01490 0.00514 0.00141 0.18846 25 A9 -0.01608 -0.01144 -0.00070 0.19942 26 A10 0.01801 0.00865 -0.00090 0.22193 27 A11 -0.02381 -0.00942 0.00520 0.24007 28 A12 0.00567 0.00184 -0.00220 0.25078 29 A13 -0.03854 0.00011 0.00505 0.26794 30 A14 -0.07708 -0.01110 -0.00021 0.36015 31 A15 0.01476 0.02384 -0.00014 0.36018 32 A16 -0.06254 -0.00030 -0.00035 0.36180 33 A17 0.00595 -0.00368 -0.00038 0.36210 34 A18 0.16384 -0.00992 0.00009 0.36257 35 A19 0.13728 -0.01688 0.00008 0.36297 36 A20 0.02919 0.01108 0.00037 0.37234 37 A21 0.01433 -0.00169 0.00059 0.37242 38 A22 -0.07980 0.00332 0.00013 0.37282 39 A23 -0.07060 0.00227 0.00070 0.37313 40 A24 -0.03124 0.00182 0.00092 0.38033 41 A25 0.01953 0.01229 0.00160 0.42094 42 A26 0.17181 0.00993 -0.00182 0.50249 43 A27 0.00630 -0.01810 0.000001000.00000 44 A28 0.01353 -0.00085 0.000001000.00000 45 A29 -0.01048 -0.00255 0.000001000.00000 46 A30 -0.20141 -0.00068 0.000001000.00000 47 D1 -0.28610 0.08755 0.000001000.00000 48 D2 -0.28108 0.06180 0.000001000.00000 49 D3 -0.12548 0.06991 0.000001000.00000 50 D4 -0.12047 0.04417 0.000001000.00000 51 D5 -0.10672 0.09173 0.000001000.00000 52 D6 -0.10171 0.06599 0.000001000.00000 53 D7 0.11930 -0.20678 0.000001000.00000 54 D8 0.11207 -0.20578 0.000001000.00000 55 D9 0.10280 -0.19665 0.000001000.00000 56 D10 0.13852 -0.19687 0.000001000.00000 57 D11 0.13129 -0.19587 0.000001000.00000 58 D12 0.12202 -0.18674 0.000001000.00000 59 D13 0.15563 -0.18692 0.000001000.00000 60 D14 0.14840 -0.18592 0.000001000.00000 61 D15 0.13913 -0.17679 0.000001000.00000 62 D16 0.03704 -0.01143 0.000001000.00000 63 D17 0.03379 0.01654 0.000001000.00000 64 D18 0.03160 0.01494 0.000001000.00000 65 D19 0.02834 0.04290 0.000001000.00000 66 D20 0.02146 -0.04183 0.000001000.00000 67 D21 0.17803 -0.03401 0.000001000.00000 68 D22 0.01466 -0.03009 0.000001000.00000 69 D23 0.01860 -0.01411 0.000001000.00000 70 D24 0.17517 -0.00629 0.000001000.00000 71 D25 0.01180 -0.00237 0.000001000.00000 72 D26 0.04339 -0.11079 0.000001000.00000 73 D27 -0.09160 -0.12312 0.000001000.00000 74 D28 0.04839 -0.11836 0.000001000.00000 75 D29 0.00911 -0.09744 0.000001000.00000 76 D30 -0.12588 -0.10977 0.000001000.00000 77 D31 0.01411 -0.10501 0.000001000.00000 78 D32 0.03372 -0.10581 0.000001000.00000 79 D33 -0.10127 -0.11814 0.000001000.00000 80 D34 0.03872 -0.11338 0.000001000.00000 81 D35 -0.09877 0.21408 0.000001000.00000 82 D36 0.13399 0.23338 0.000001000.00000 83 D37 -0.11379 0.23042 0.000001000.00000 84 D38 -0.23351 0.23513 0.000001000.00000 85 D39 -0.00075 0.25443 0.000001000.00000 86 D40 -0.24853 0.25147 0.000001000.00000 87 D41 -0.07347 0.22859 0.000001000.00000 88 D42 0.15930 0.24788 0.000001000.00000 89 D43 -0.08849 0.24492 0.000001000.00000 RFO step: Lambda0=6.223897100D-04 Lambda=-2.16623846D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11458657 RMS(Int)= 0.07684816 Iteration 2 RMS(Cart)= 0.07057772 RMS(Int)= 0.00564882 Iteration 3 RMS(Cart)= 0.00374900 RMS(Int)= 0.00456515 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00456515 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00456515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05679 -0.00023 0.00000 0.00027 0.00027 2.05707 R2 2.85257 0.00093 0.00000 -0.00214 -0.00173 2.85084 R3 2.08175 -0.00034 0.00000 -0.00146 -0.00146 2.08028 R4 2.07005 0.00007 0.00000 0.00196 0.00196 2.07201 R5 2.93261 0.00355 0.00000 0.02286 0.01900 2.95160 R6 2.53145 -0.00123 0.00000 0.00226 0.00450 2.53595 R7 2.05549 0.00004 0.00000 0.00084 0.00084 2.05633 R8 2.85206 0.00082 0.00000 -0.01492 -0.01263 2.83944 R9 2.07095 -0.00007 0.00000 0.00302 0.00302 2.07398 R10 2.08284 -0.00049 0.00000 0.00069 0.00069 2.08353 R11 2.90678 0.00433 0.00000 -0.00331 -0.00087 2.90591 R12 2.07069 0.00019 0.00000 0.00216 0.00216 2.07285 R13 2.07102 0.00058 0.00000 0.00083 0.00083 2.07185 R14 2.94688 -0.00489 0.00000 -0.03200 -0.03511 2.91178 R15 2.07052 0.00017 0.00000 -0.00082 -0.00082 2.06971 R16 2.07250 0.00023 0.00000 0.00133 0.00133 2.07383 A1 1.88894 -0.00034 0.00000 -0.03099 -0.02442 1.86452 A2 1.95395 -0.00034 0.00000 -0.00749 -0.00404 1.94991 A3 1.95610 0.00082 0.00000 0.05629 0.03845 1.99455 A4 1.84859 0.00003 0.00000 -0.01448 -0.01696 1.83162 A5 1.89312 -0.00069 0.00000 -0.01363 -0.01114 1.88197 A6 1.91877 0.00044 0.00000 0.00502 0.01245 1.93122 A7 2.09159 0.00017 0.00000 -0.02184 -0.01825 2.07334 A8 2.12938 -0.00013 0.00000 -0.01997 -0.01605 2.11332 A9 2.06164 -0.00001 0.00000 0.04069 0.03281 2.09445 A10 2.12996 0.00001 0.00000 -0.03130 -0.02818 2.10178 A11 2.04765 0.00052 0.00000 0.04846 0.04136 2.08901 A12 2.10475 -0.00055 0.00000 -0.01885 -0.01578 2.08897 A13 1.96187 -0.00021 0.00000 -0.01327 -0.01024 1.95162 A14 1.92890 -0.00099 0.00000 0.00981 0.00901 1.93791 A15 1.88017 0.00057 0.00000 -0.00993 -0.01363 1.86655 A16 1.85974 -0.00005 0.00000 -0.00820 -0.00875 1.85098 A17 1.92577 0.00134 0.00000 0.00544 0.00693 1.93269 A18 1.90733 -0.00071 0.00000 0.01744 0.01786 1.92519 A19 1.90123 0.00070 0.00000 0.02971 0.03596 1.93719 A20 1.88742 0.00081 0.00000 -0.01643 -0.00879 1.87863 A21 1.96687 -0.00005 0.00000 0.02693 0.00454 1.97141 A22 1.85064 0.00033 0.00000 -0.00597 -0.00950 1.84114 A23 1.91169 -0.00088 0.00000 -0.01502 -0.00748 1.90421 A24 1.94194 -0.00084 0.00000 -0.02012 -0.01515 1.92679 A25 1.93680 0.00117 0.00000 0.01317 -0.00103 1.93577 A26 1.87635 -0.00031 0.00000 -0.02310 -0.01842 1.85793 A27 1.92431 0.00121 0.00000 0.03228 0.03642 1.96073 A28 1.91343 -0.00118 0.00000 -0.00745 -0.00573 1.90770 A29 1.95444 -0.00160 0.00000 -0.02009 -0.01402 1.94042 A30 1.85510 0.00072 0.00000 0.00416 0.00201 1.85711 D1 1.83755 0.00013 0.00000 -0.22027 -0.21901 1.61853 D2 -1.26812 -0.00061 0.00000 -0.18536 -0.18657 -1.45469 D3 -0.19335 0.00049 0.00000 -0.17938 -0.18193 -0.37528 D4 2.98417 -0.00024 0.00000 -0.14447 -0.14949 2.83468 D5 -2.35879 -0.00045 0.00000 -0.22313 -0.22601 -2.58480 D6 0.81873 -0.00119 0.00000 -0.18822 -0.19357 0.62516 D7 1.55059 0.00014 0.00000 0.40067 0.39875 1.94934 D8 -2.72873 0.00131 0.00000 0.40038 0.40150 -2.32723 D9 -0.57474 0.00079 0.00000 0.38098 0.37905 -0.19569 D10 -2.64819 -0.00024 0.00000 0.38777 0.38433 -2.26387 D11 -0.64433 0.00094 0.00000 0.38748 0.38708 -0.25725 D12 1.50966 0.00042 0.00000 0.36808 0.36463 1.87429 D13 -0.63435 -0.00035 0.00000 0.36557 0.36451 -0.26984 D14 1.36951 0.00083 0.00000 0.36528 0.36727 1.73678 D15 -2.75968 0.00031 0.00000 0.34588 0.34482 -2.41487 D16 0.02056 0.00010 0.00000 0.01211 0.01066 0.03122 D17 3.11845 -0.00051 0.00000 -0.03249 -0.03489 3.08356 D18 3.12540 0.00086 0.00000 -0.02360 -0.02255 3.10285 D19 -0.05989 0.00025 0.00000 -0.06820 -0.06810 -0.12799 D20 -3.00131 0.00010 0.00000 0.14577 0.14655 -2.85475 D21 1.20657 0.00096 0.00000 0.15819 0.15826 1.36482 D22 -0.87606 0.00204 0.00000 0.13741 0.13974 -0.73632 D23 0.09725 -0.00049 0.00000 0.10149 0.10100 0.19825 D24 -1.97806 0.00038 0.00000 0.11391 0.11271 -1.86536 D25 2.22249 0.00146 0.00000 0.09314 0.09419 2.31668 D26 1.03001 -0.00187 0.00000 0.07938 0.07480 1.10480 D27 -1.06227 -0.00091 0.00000 0.09517 0.09357 -0.96870 D28 -3.07745 -0.00222 0.00000 0.08620 0.08265 -2.99480 D29 -3.10567 -0.00091 0.00000 0.05991 0.05765 -3.04802 D30 1.08523 0.00005 0.00000 0.07571 0.07643 1.16165 D31 -0.92995 -0.00127 0.00000 0.06674 0.06551 -0.86444 D32 -1.06630 -0.00061 0.00000 0.06344 0.06185 -1.00445 D33 3.12460 0.00035 0.00000 0.07923 0.08062 -3.07796 D34 1.10943 -0.00097 0.00000 0.07026 0.06970 1.17913 D35 -0.31190 0.00076 0.00000 -0.32646 -0.32629 -0.63819 D36 1.75813 0.00035 0.00000 -0.35159 -0.35309 1.40504 D37 -2.47048 -0.00051 0.00000 -0.36357 -0.36269 -2.83317 D38 -2.43130 0.00052 0.00000 -0.37180 -0.37016 -2.80146 D39 -0.36127 0.00011 0.00000 -0.39694 -0.39695 -0.75823 D40 1.69330 -0.00075 0.00000 -0.40892 -0.40655 1.28676 D41 1.81148 0.00116 0.00000 -0.34324 -0.34539 1.46609 D42 -2.40168 0.00075 0.00000 -0.36837 -0.37219 -2.77386 D43 -0.34710 -0.00011 0.00000 -0.38036 -0.38178 -0.72888 Item Value Threshold Converged? Maximum Force 0.004894 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.760987 0.001800 NO RMS Displacement 0.177817 0.001200 NO Predicted change in Energy= 2.769952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.237041 1.127055 1.546183 2 6 0 -0.423079 1.428168 -0.578983 3 6 0 -0.009844 0.611132 0.619999 4 1 0 0.489982 1.622040 -1.162574 5 1 0 -0.788433 2.420087 -0.287715 6 6 0 0.124329 -0.719675 0.511226 7 1 0 0.456788 -1.311323 1.361826 8 6 0 -0.296091 -1.408993 -0.755972 9 1 0 -0.407029 -2.491598 -0.613960 10 1 0 0.462073 -1.281256 -1.546229 11 6 0 -1.448888 0.717171 -1.518024 12 1 0 -2.426164 1.213851 -1.480133 13 1 0 -1.097074 0.841413 -2.548962 14 6 0 -1.629592 -0.777178 -1.188673 15 1 0 -2.312154 -0.880552 -0.338393 16 1 0 -2.093557 -1.314333 -2.025654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.245609 0.000000 3 C 1.088552 1.508599 0.000000 4 H 2.765204 1.100838 2.109343 0.000000 5 H 2.467125 1.096459 2.168517 1.742585 0.000000 6 C 2.119966 2.470111 1.341969 2.901541 3.365940 7 H 2.455191 3.470694 2.112790 3.870183 4.265557 8 C 3.466366 2.845512 2.460923 3.157594 3.888897 9 H 4.263296 3.919955 3.362639 4.245895 4.937262 10 H 3.926018 3.009990 2.914855 2.928668 4.104578 11 C 3.521325 1.561922 2.579387 2.168951 2.202223 12 H 4.032218 2.206887 3.257673 2.961650 2.357760 13 H 4.316442 2.163185 3.358187 2.247265 2.775015 14 C 3.819667 2.586686 2.796834 3.201487 3.426628 15 H 3.752401 2.992771 2.905903 3.846324 3.635727 16 H 4.914274 3.522026 3.879273 4.005230 4.320842 6 7 8 9 10 6 C 0.000000 7 H 1.088162 0.000000 8 C 1.502566 2.249763 0.000000 9 H 2.165201 2.458243 1.097501 0.000000 10 H 2.159297 2.908215 1.102558 1.757666 0.000000 11 C 2.942346 4.004988 2.535792 3.492707 2.765190 12 H 3.769490 4.771231 3.455566 4.307844 3.817308 13 H 3.646036 4.726841 2.986757 3.915273 2.818180 14 C 2.443195 3.338163 1.537740 2.182703 2.181055 15 H 2.585379 3.277705 2.125590 2.510162 3.052174 16 H 3.421754 4.240199 2.202712 2.494637 2.600421 11 12 13 14 15 11 C 0.000000 12 H 1.096902 0.000000 13 H 1.096377 1.745733 0.000000 14 C 1.540846 2.164180 2.180321 0.000000 15 H 2.165520 2.388115 3.054210 1.095241 0.000000 16 H 2.190958 2.607669 2.431887 1.097423 1.755790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108837 -2.458402 -0.602310 2 6 0 -1.260435 -0.715405 0.221427 3 6 0 -0.015265 -1.443002 -0.221322 4 1 0 -1.369697 -0.898738 1.301379 5 1 0 -2.162966 -1.143405 -0.230765 6 6 0 1.187801 -0.868344 -0.068737 7 1 0 2.093044 -1.401404 -0.352424 8 6 0 1.277671 0.560158 0.388439 9 1 0 2.269881 0.988209 0.196607 10 1 0 1.117053 0.638312 1.476431 11 6 0 -1.213765 0.830187 0.001050 12 1 0 -1.924029 1.137936 -0.776131 13 1 0 -1.563993 1.308006 0.923586 14 6 0 0.191638 1.342265 -0.368848 15 1 0 0.371115 1.168766 -1.435263 16 1 0 0.272560 2.425570 -0.213163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6724438 4.5672907 2.6142352 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6969715041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992647 0.002230 -0.003256 0.120979 Ang= 13.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638430736 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000288564 -0.000079127 -0.000309080 2 6 0.000417417 0.002731302 -0.000892550 3 6 0.001494121 -0.005649655 -0.001571402 4 1 -0.000397750 0.001284290 -0.000158936 5 1 -0.000714583 -0.000996142 0.001600672 6 6 0.001440914 0.006440709 0.006636425 7 1 0.000893236 -0.000528789 -0.000318554 8 6 -0.000910164 -0.004263158 -0.001797701 9 1 0.000207136 0.000979494 0.001354879 10 1 -0.000741475 -0.000011628 -0.000337981 11 6 -0.000955483 -0.000937689 -0.000795811 12 1 0.000750030 0.000670785 0.001948495 13 1 -0.000502424 -0.002559323 -0.001082526 14 6 -0.001280842 0.001485990 -0.002327171 15 1 -0.002100987 0.000218082 -0.000142054 16 1 0.002112290 0.001214859 -0.001806706 ------------------------------------------------------------------- Cartesian Forces: Max 0.006636425 RMS 0.002060584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005058381 RMS 0.001096331 Search for a saddle point. Step number 50 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00387 0.01066 0.01407 0.02062 Eigenvalues --- 0.03075 0.03212 0.04080 0.04660 0.04895 Eigenvalues --- 0.05283 0.05837 0.06329 0.07507 0.08243 Eigenvalues --- 0.08616 0.09036 0.09626 0.10124 0.11147 Eigenvalues --- 0.12442 0.15965 0.16002 0.18978 0.19815 Eigenvalues --- 0.22196 0.24245 0.25345 0.26851 0.36015 Eigenvalues --- 0.36018 0.36180 0.36211 0.36258 0.36299 Eigenvalues --- 0.37235 0.37242 0.37283 0.37314 0.38483 Eigenvalues --- 0.42276 0.503041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D14 D10 D8 D13 1 0.24735 0.24221 0.24221 0.23939 0.23707 D12 D7 D15 D9 D40 1 0.23523 0.23424 0.23009 0.22726 -0.19371 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00320 0.00019 0.00048 0.00039 2 R2 0.05454 0.00086 -0.00336 0.00387 3 R3 -0.00136 -0.00067 -0.00212 0.01066 4 R4 -0.00144 0.00125 -0.00021 0.01407 5 R5 -0.17732 0.00549 -0.00093 0.02062 6 R6 -0.03072 -0.00022 0.00072 0.03075 7 R7 -0.00324 0.00103 -0.00098 0.03212 8 R8 0.04295 -0.00309 0.00048 0.04080 9 R9 -0.00133 0.00075 -0.00003 0.04660 10 R10 -0.00119 0.00039 -0.00020 0.04895 11 R11 -0.19840 -0.00140 0.00151 0.05283 12 R12 0.00269 0.00062 0.00082 0.05837 13 R13 0.00264 0.00009 0.00209 0.06329 14 R14 -0.01607 -0.01398 0.00048 0.07507 15 R15 0.00253 0.00103 0.00119 0.08243 16 R16 0.00275 0.00065 0.00020 0.08616 17 A1 -0.07292 -0.00188 -0.00131 0.09036 18 A2 -0.03950 -0.01255 -0.00164 0.09626 19 A3 0.03485 0.01330 0.00179 0.10124 20 A4 -0.04531 -0.00761 0.00006 0.11147 21 A5 0.12848 0.00316 -0.00011 0.12442 22 A6 -0.00765 0.00410 0.00079 0.15965 23 A7 -0.00044 -0.01373 0.00041 0.16002 24 A8 0.00861 -0.01049 -0.00061 0.18978 25 A9 -0.00806 0.02328 -0.00231 0.19815 26 A10 0.01168 -0.01146 -0.00202 0.22196 27 A11 -0.01726 0.01557 0.00104 0.24245 28 A12 0.00500 -0.00407 -0.00105 0.25345 29 A13 -0.03185 -0.00263 0.00225 0.26851 30 A14 -0.05510 0.00390 -0.00042 0.36015 31 A15 0.00748 -0.00509 0.00014 0.36018 32 A16 -0.04689 -0.00203 -0.00006 0.36180 33 A17 0.01074 0.00444 -0.00022 0.36211 34 A18 0.11858 0.00168 -0.00063 0.36258 35 A19 0.10539 0.00975 -0.00047 0.36299 36 A20 0.02580 0.00145 -0.00011 0.37235 37 A21 0.00268 -0.00473 0.00017 0.37242 38 A22 -0.06054 -0.00071 0.00114 0.37283 39 A23 -0.04961 0.00237 0.00083 0.37314 40 A24 -0.02720 -0.00801 0.00051 0.38483 41 A25 0.00943 -0.01197 0.00530 0.42276 42 A26 0.15983 0.00498 -0.00475 0.50304 43 A27 -0.02578 0.00824 0.000001000.00000 44 A28 0.05402 0.00202 0.000001000.00000 45 A29 0.01620 -0.00107 0.000001000.00000 46 A30 -0.21383 -0.00151 0.000001000.00000 47 D1 -0.26789 -0.16710 0.000001000.00000 48 D2 -0.27009 -0.15122 0.000001000.00000 49 D3 -0.15192 -0.15054 0.000001000.00000 50 D4 -0.15412 -0.13467 0.000001000.00000 51 D5 -0.13649 -0.15648 0.000001000.00000 52 D6 -0.13868 -0.14060 0.000001000.00000 53 D7 0.16172 0.23424 0.000001000.00000 54 D8 0.15993 0.23939 0.000001000.00000 55 D9 0.14539 0.22726 0.000001000.00000 56 D10 0.17999 0.24221 0.000001000.00000 57 D11 0.17820 0.24735 0.000001000.00000 58 D12 0.16366 0.23523 0.000001000.00000 59 D13 0.19382 0.23707 0.000001000.00000 60 D14 0.19202 0.24221 0.000001000.00000 61 D15 0.17748 0.23009 0.000001000.00000 62 D16 0.04633 0.00379 0.000001000.00000 63 D17 0.03915 0.00407 0.000001000.00000 64 D18 0.04819 -0.01254 0.000001000.00000 65 D19 0.04101 -0.01226 0.000001000.00000 66 D20 0.01885 0.06596 0.000001000.00000 67 D21 0.13504 0.06765 0.000001000.00000 68 D22 0.01786 0.06653 0.000001000.00000 69 D23 0.01208 0.06585 0.000001000.00000 70 D24 0.12827 0.06753 0.000001000.00000 71 D25 0.01109 0.06641 0.000001000.00000 72 D26 0.03648 0.03605 0.000001000.00000 73 D27 -0.12926 0.03719 0.000001000.00000 74 D28 0.04562 0.03165 0.000001000.00000 75 D29 0.00866 0.03224 0.000001000.00000 76 D30 -0.15708 0.03338 0.000001000.00000 77 D31 0.01781 0.02784 0.000001000.00000 78 D32 0.03037 0.03349 0.000001000.00000 79 D33 -0.13537 0.03462 0.000001000.00000 80 D34 0.03951 0.02908 0.000001000.00000 81 D35 -0.12565 -0.18169 0.000001000.00000 82 D36 0.10800 -0.18142 0.000001000.00000 83 D37 -0.11115 -0.18267 0.000001000.00000 84 D38 -0.22695 -0.19274 0.000001000.00000 85 D39 0.00670 -0.19247 0.000001000.00000 86 D40 -0.21245 -0.19371 0.000001000.00000 87 D41 -0.11009 -0.18876 0.000001000.00000 88 D42 0.12356 -0.18849 0.000001000.00000 89 D43 -0.09560 -0.18973 0.000001000.00000 RFO step: Lambda0=7.131066190D-04 Lambda=-2.59139580D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10431059 RMS(Int)= 0.06413787 Iteration 2 RMS(Cart)= 0.05867609 RMS(Int)= 0.00432435 Iteration 3 RMS(Cart)= 0.00257845 RMS(Int)= 0.00360978 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00360978 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00360978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05707 -0.00023 0.00000 -0.00051 -0.00051 2.05656 R2 2.85084 0.00201 0.00000 -0.00049 0.00070 2.85154 R3 2.08028 -0.00002 0.00000 0.00086 0.00086 2.08114 R4 2.07201 -0.00024 0.00000 -0.00118 -0.00118 2.07083 R5 2.95160 0.00161 0.00000 -0.00636 -0.00899 2.94261 R6 2.53595 -0.00380 0.00000 -0.00883 -0.00623 2.52972 R7 2.05633 0.00031 0.00000 -0.00018 -0.00018 2.05614 R8 2.83944 0.00506 0.00000 0.00701 0.00852 2.84795 R9 2.07398 -0.00081 0.00000 -0.00220 -0.00220 2.07177 R10 2.08353 -0.00027 0.00000 -0.00112 -0.00112 2.08241 R11 2.90591 0.00229 0.00000 0.01358 0.01425 2.92016 R12 2.07285 -0.00030 0.00000 -0.00120 -0.00120 2.07165 R13 2.07185 0.00057 0.00000 0.00043 0.00043 2.07228 R14 2.91178 -0.00211 0.00000 0.01942 0.01654 2.92831 R15 2.06971 0.00118 0.00000 0.00081 0.00081 2.07051 R16 2.07383 -0.00011 0.00000 -0.00085 -0.00085 2.07298 A1 1.86452 -0.00004 0.00000 0.01789 0.02211 1.88662 A2 1.94991 -0.00047 0.00000 -0.00362 -0.00100 1.94891 A3 1.99455 0.00010 0.00000 -0.01437 -0.02608 1.96847 A4 1.83162 0.00010 0.00000 0.01051 0.00904 1.84067 A5 1.88197 -0.00020 0.00000 0.00520 0.00623 1.88820 A6 1.93122 0.00049 0.00000 -0.01165 -0.00620 1.92503 A7 2.07334 -0.00090 0.00000 0.00802 0.00955 2.08289 A8 2.11332 -0.00084 0.00000 0.00434 0.00598 2.11930 A9 2.09445 0.00175 0.00000 -0.01028 -0.01390 2.08055 A10 2.10178 0.00128 0.00000 0.01237 0.01402 2.11579 A11 2.08901 -0.00154 0.00000 -0.00979 -0.01368 2.07533 A12 2.08897 0.00027 0.00000 0.00004 0.00171 2.09068 A13 1.95162 -0.00063 0.00000 -0.00641 -0.00409 1.94753 A14 1.93791 -0.00034 0.00000 -0.01439 -0.01383 1.92408 A15 1.86655 0.00105 0.00000 0.04383 0.03903 1.90558 A16 1.85098 0.00045 0.00000 -0.00007 -0.00091 1.85007 A17 1.93269 0.00073 0.00000 -0.00781 -0.00558 1.92711 A18 1.92519 -0.00132 0.00000 -0.01681 -0.01643 1.90876 A19 1.93719 -0.00055 0.00000 -0.03759 -0.03256 1.90463 A20 1.87863 0.00079 0.00000 0.00903 0.01498 1.89361 A21 1.97141 0.00038 0.00000 0.03348 0.01543 1.98684 A22 1.84114 0.00069 0.00000 0.00639 0.00372 1.84486 A23 1.90421 -0.00021 0.00000 -0.00742 -0.00098 1.90323 A24 1.92679 -0.00108 0.00000 -0.00568 -0.00156 1.92524 A25 1.93577 0.00011 0.00000 0.04291 0.02862 1.96439 A26 1.85793 0.00026 0.00000 0.00799 0.01229 1.87022 A27 1.96073 0.00049 0.00000 -0.03455 -0.03035 1.93038 A28 1.90770 -0.00080 0.00000 -0.00239 -0.00014 1.90755 A29 1.94042 -0.00052 0.00000 -0.01660 -0.01078 1.92963 A30 1.85711 0.00047 0.00000 0.00253 0.00036 1.85747 D1 1.61853 -0.00031 0.00000 0.15803 0.15882 1.77735 D2 -1.45469 -0.00053 0.00000 0.12350 0.12210 -1.33259 D3 -0.37528 -0.00017 0.00000 0.13711 0.13557 -0.23971 D4 2.83468 -0.00039 0.00000 0.10258 0.09886 2.93354 D5 -2.58480 -0.00053 0.00000 0.16820 0.16574 -2.41906 D6 0.62516 -0.00074 0.00000 0.13367 0.12903 0.75419 D7 1.94934 0.00043 0.00000 -0.32733 -0.32882 1.62051 D8 -2.32723 0.00141 0.00000 -0.33443 -0.33332 -2.66055 D9 -0.19569 0.00084 0.00000 -0.31380 -0.31421 -0.50990 D10 -2.26387 0.00030 0.00000 -0.31006 -0.31294 -2.57680 D11 -0.25725 0.00128 0.00000 -0.31717 -0.31744 -0.57468 D12 1.87429 0.00072 0.00000 -0.29654 -0.29832 1.57597 D13 -0.26984 0.00057 0.00000 -0.30075 -0.30196 -0.57180 D14 1.73678 0.00155 0.00000 -0.30785 -0.30646 1.43032 D15 -2.41487 0.00098 0.00000 -0.28722 -0.28735 -2.70221 D16 0.03122 -0.00026 0.00000 -0.01935 -0.02023 0.01099 D17 3.08356 -0.00015 0.00000 0.01464 0.01240 3.09596 D18 3.10285 -0.00004 0.00000 0.01611 0.01740 3.12025 D19 -0.12799 0.00007 0.00000 0.05010 0.05003 -0.07797 D20 -2.85475 -0.00018 0.00000 -0.06429 -0.06273 -2.91749 D21 1.36482 -0.00010 0.00000 -0.05052 -0.05001 1.31482 D22 -0.73632 0.00104 0.00000 -0.04909 -0.04608 -0.78241 D23 0.19825 -0.00001 0.00000 -0.02992 -0.02993 0.16832 D24 -1.86536 0.00006 0.00000 -0.01614 -0.01721 -1.88257 D25 2.31668 0.00121 0.00000 -0.01471 -0.01328 2.30340 D26 1.10480 -0.00115 0.00000 -0.15800 -0.16036 0.94444 D27 -0.96870 -0.00041 0.00000 -0.18338 -0.18430 -1.15300 D28 -2.99480 -0.00139 0.00000 -0.17294 -0.17593 3.11246 D29 -3.04802 -0.00081 0.00000 -0.14257 -0.14342 3.09174 D30 1.16165 -0.00007 0.00000 -0.16795 -0.16735 0.99430 D31 -0.86444 -0.00105 0.00000 -0.15750 -0.15898 -1.02343 D32 -1.00445 -0.00062 0.00000 -0.15775 -0.15773 -1.16217 D33 -3.07796 0.00012 0.00000 -0.18313 -0.18166 3.02357 D34 1.17913 -0.00086 0.00000 -0.17268 -0.17329 1.00584 D35 -0.63819 0.00085 0.00000 0.33279 0.33225 -0.30594 D36 1.40504 0.00074 0.00000 0.36636 0.36478 1.76981 D37 -2.83317 0.00052 0.00000 0.35815 0.35880 -2.47437 D38 -2.80146 0.00145 0.00000 0.36340 0.36433 -2.43713 D39 -0.75823 0.00135 0.00000 0.39697 0.39685 -0.36137 D40 1.28676 0.00112 0.00000 0.38877 0.39087 1.67763 D41 1.46609 0.00136 0.00000 0.36316 0.36128 1.82737 D42 -2.77386 0.00125 0.00000 0.39673 0.39381 -2.38006 D43 -0.72888 0.00103 0.00000 0.38853 0.38783 -0.34105 Item Value Threshold Converged? Maximum Force 0.005058 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.685088 0.001800 NO RMS Displacement 0.156231 0.001200 NO Predicted change in Energy=-7.129082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.220358 1.188770 1.529077 2 6 0 -0.353678 1.402562 -0.637825 3 6 0 0.003840 0.640269 0.614402 4 1 0 0.535495 1.430269 -1.287020 5 1 0 -0.589275 2.450407 -0.420175 6 6 0 0.083351 -0.695160 0.565911 7 1 0 0.357715 -1.276146 1.444012 8 6 0 -0.286333 -1.401011 -0.713298 9 1 0 -0.397942 -2.480873 -0.560361 10 1 0 0.515021 -1.281210 -1.460162 11 6 0 -1.516845 0.741694 -1.434729 12 1 0 -2.467493 1.186103 -1.117600 13 1 0 -1.405599 1.003321 -2.493840 14 6 0 -1.596626 -0.796651 -1.266270 15 1 0 -2.391762 -1.042047 -0.553509 16 1 0 -1.871922 -1.274286 -2.214652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.251819 0.000000 3 C 1.088285 1.508968 0.000000 4 H 2.843947 1.101294 2.126537 0.000000 5 H 2.459028 1.095836 2.167656 1.748487 0.000000 6 C 2.120295 2.457725 1.338672 2.855736 3.364429 7 H 2.470206 3.466354 2.118049 3.849003 4.273077 8 C 3.462939 2.805397 2.452307 3.003448 3.874418 9 H 4.267825 3.884460 3.359022 4.086119 4.936981 10 H 3.888854 2.938284 2.873536 2.717079 4.028152 11 C 3.464376 1.557164 2.553764 2.169804 2.193036 12 H 3.772195 2.178360 3.066799 3.017657 2.369087 13 H 4.343039 2.170420 3.432127 2.325198 2.657166 14 C 3.880373 2.603152 2.857125 3.083106 3.503430 15 H 4.017073 3.183867 3.151684 3.901181 3.932426 16 H 4.945684 3.457884 3.897121 3.737750 4.328818 6 7 8 9 10 6 C 0.000000 7 H 1.088064 0.000000 8 C 1.507072 2.254856 0.000000 9 H 2.165388 2.457621 1.096334 0.000000 10 H 2.152851 2.908436 1.101965 1.755658 0.000000 11 C 2.937301 3.984070 2.574065 3.521563 2.867275 12 H 3.588895 4.539420 3.407943 4.247384 3.885920 13 H 3.803141 4.879747 3.194354 4.110148 3.158536 14 C 2.487873 3.375648 1.545283 2.184435 2.175189 15 H 2.738542 3.406540 2.141779 2.458777 3.054276 16 H 3.448189 4.284520 2.187285 2.522925 2.503358 11 12 13 14 15 11 C 0.000000 12 H 1.096267 0.000000 13 H 1.096603 1.747874 0.000000 14 C 1.549596 2.170674 2.187079 0.000000 15 H 2.173422 2.299693 2.986793 1.095668 0.000000 16 H 2.190556 2.758938 2.341558 1.096973 1.756008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.145162 -2.454768 -0.621028 2 6 0 -1.138160 -0.849733 0.299644 3 6 0 0.149121 -1.444631 -0.216096 4 1 0 -1.125671 -0.908393 1.399304 5 1 0 -2.009108 -1.436016 -0.014329 6 6 0 1.278520 -0.730938 -0.131580 7 1 0 2.228400 -1.135395 -0.475129 8 6 0 1.209495 0.683822 0.383158 9 1 0 2.142305 1.227858 0.193843 10 1 0 1.073459 0.685457 1.476692 11 6 0 -1.317452 0.643100 -0.105402 12 1 0 -1.886658 0.695615 -1.040842 13 1 0 -1.941443 1.135932 0.649774 14 6 0 0.018113 1.408717 -0.282452 15 1 0 0.247590 1.494206 -1.350404 16 1 0 -0.071860 2.433482 0.098485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6415088 4.5509464 2.6028678 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2608005257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998066 -0.003397 -0.000022 -0.062063 Ang= -7.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639033134 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000599836 -0.000040898 -0.000161760 2 6 0.000014407 -0.000276200 -0.000688660 3 6 0.000469678 -0.001380899 -0.000155765 4 1 -0.000030753 0.000257918 0.000038402 5 1 -0.000654862 -0.000398349 0.000493058 6 6 -0.001062212 0.002400745 0.001592171 7 1 0.000324307 -0.000270072 -0.000155559 8 6 0.000332889 -0.001370128 -0.001451815 9 1 -0.000433549 0.000346497 0.000438849 10 1 0.000025362 -0.000023892 -0.000156915 11 6 -0.000892770 0.001207889 -0.000699379 12 1 0.000138239 -0.000285400 0.000499283 13 1 0.000655772 -0.000257714 -0.000114164 14 6 0.000240646 -0.000114087 0.000515671 15 1 -0.000471763 -0.000073966 0.000164129 16 1 0.000744774 0.000278557 -0.000157546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400745 RMS 0.000693641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001387225 RMS 0.000298796 Search for a saddle point. Step number 51 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 34 35 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00496 0.01061 0.01398 0.02073 Eigenvalues --- 0.03046 0.03166 0.04223 0.04678 0.04877 Eigenvalues --- 0.05236 0.05920 0.06223 0.07617 0.08435 Eigenvalues --- 0.08785 0.09265 0.09586 0.10208 0.11249 Eigenvalues --- 0.12387 0.15982 0.16044 0.19280 0.20225 Eigenvalues --- 0.22198 0.24068 0.25154 0.26812 0.36015 Eigenvalues --- 0.36018 0.36179 0.36212 0.36257 0.36297 Eigenvalues --- 0.37232 0.37241 0.37284 0.37313 0.38255 Eigenvalues --- 0.42128 0.503371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D11 D13 D12 D14 1 0.25414 0.25024 0.24267 0.24142 0.23877 D7 D8 D15 D9 D38 1 0.23664 0.23274 0.22995 0.22392 -0.20049 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00273 0.00016 0.00041 0.00004 2 R2 0.06427 0.00125 0.00098 0.00496 3 R3 0.00062 -0.00068 -0.00052 0.01061 4 R4 -0.00001 0.00111 0.00027 0.01398 5 R5 -0.22369 0.00950 -0.00017 0.02073 6 R6 -0.03859 -0.00198 -0.00024 0.03046 7 R7 -0.00277 0.00106 0.00007 0.03166 8 R8 0.05503 -0.00330 -0.00023 0.04223 9 R9 0.00009 0.00062 0.00041 0.04678 10 R10 0.00075 0.00029 0.00062 0.04877 11 R11 -0.24651 -0.00284 0.00009 0.05236 12 R12 0.00521 0.00045 0.00030 0.05920 13 R13 0.00528 0.00007 0.00043 0.06223 14 R14 -0.02050 -0.01008 -0.00009 0.07617 15 R15 0.00509 0.00100 0.00012 0.08435 16 R16 0.00535 0.00078 -0.00001 0.08785 17 A1 -0.09548 -0.00125 -0.00012 0.09265 18 A2 -0.04426 -0.01885 0.00014 0.09586 19 A3 0.04675 0.02797 -0.00031 0.10208 20 A4 -0.05744 -0.00963 -0.00003 0.11249 21 A5 0.16328 0.00275 -0.00060 0.12387 22 A6 -0.01418 -0.00287 0.00039 0.15982 23 A7 0.00112 -0.01651 0.00017 0.16044 24 A8 0.01383 -0.01312 0.00065 0.19280 25 A9 -0.01506 0.02893 -0.00056 0.20225 26 A10 0.01599 -0.01132 0.00022 0.22198 27 A11 -0.02093 0.01694 -0.00052 0.24068 28 A12 0.00473 -0.00566 0.00019 0.25154 29 A13 -0.03867 -0.00692 -0.00024 0.26812 30 A14 -0.07534 0.00680 -0.00010 0.36015 31 A15 0.01602 -0.00206 0.00007 0.36018 32 A16 -0.06052 -0.00246 -0.00001 0.36179 33 A17 0.00720 0.00245 0.00013 0.36212 34 A18 0.15363 0.00246 -0.00026 0.36257 35 A19 0.12955 0.00443 -0.00011 0.36297 36 A20 0.02868 -0.00268 -0.00008 0.37232 37 A21 0.01543 0.01545 -0.00005 0.37241 38 A22 -0.07705 -0.00406 0.00051 0.37284 39 A23 -0.06948 -0.00089 0.00012 0.37313 40 A24 -0.03195 -0.01352 -0.00013 0.38255 41 A25 0.02223 0.00132 0.00089 0.42128 42 A26 0.16559 0.00214 -0.00156 0.50337 43 A27 -0.00035 0.00404 0.000001000.00000 44 A28 0.01661 0.00361 0.000001000.00000 45 A29 -0.00889 -0.01011 0.000001000.00000 46 A30 -0.20260 -0.00065 0.000001000.00000 47 D1 -0.28352 -0.16729 0.000001000.00000 48 D2 -0.27991 -0.14228 0.000001000.00000 49 D3 -0.13263 -0.14449 0.000001000.00000 50 D4 -0.12901 -0.11947 0.000001000.00000 51 D5 -0.11512 -0.14752 0.000001000.00000 52 D6 -0.11151 -0.12251 0.000001000.00000 53 D7 0.13135 0.23664 0.000001000.00000 54 D8 0.12397 0.23274 0.000001000.00000 55 D9 0.11474 0.22392 0.000001000.00000 56 D10 0.15023 0.25414 0.000001000.00000 57 D11 0.14285 0.25024 0.000001000.00000 58 D12 0.13363 0.24142 0.000001000.00000 59 D13 0.16561 0.24267 0.000001000.00000 60 D14 0.15823 0.23877 0.000001000.00000 61 D15 0.14901 0.22995 0.000001000.00000 62 D16 0.03785 0.00280 0.000001000.00000 63 D17 0.03377 0.00180 0.000001000.00000 64 D18 0.03391 -0.02280 0.000001000.00000 65 D19 0.02983 -0.02380 0.000001000.00000 66 D20 0.02831 0.06891 0.000001000.00000 67 D21 0.17561 0.07194 0.000001000.00000 68 D22 0.02283 0.06601 0.000001000.00000 69 D23 0.02467 0.06773 0.000001000.00000 70 D24 0.17197 0.07075 0.000001000.00000 71 D25 0.01919 0.06482 0.000001000.00000 72 D26 0.03354 0.04691 0.000001000.00000 73 D27 -0.10957 0.04024 0.000001000.00000 74 D28 0.03802 0.03770 0.000001000.00000 75 D29 0.00055 0.03847 0.000001000.00000 76 D30 -0.14256 0.03180 0.000001000.00000 77 D31 0.00503 0.02926 0.000001000.00000 78 D32 0.02174 0.03834 0.000001000.00000 79 D33 -0.12138 0.03167 0.000001000.00000 80 D34 0.02622 0.02913 0.000001000.00000 81 D35 -0.09989 -0.18485 0.000001000.00000 82 D36 0.13260 -0.17892 0.000001000.00000 83 D37 -0.10907 -0.18345 0.000001000.00000 84 D38 -0.22630 -0.20049 0.000001000.00000 85 D39 0.00620 -0.19456 0.000001000.00000 86 D40 -0.23548 -0.19909 0.000001000.00000 87 D41 -0.07550 -0.18750 0.000001000.00000 88 D42 0.15699 -0.18157 0.000001000.00000 89 D43 -0.08468 -0.18610 0.000001000.00000 RFO step: Lambda0=4.266747898D-04 Lambda=-2.54109557D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09583119 RMS(Int)= 0.01757074 Iteration 2 RMS(Cart)= 0.01645124 RMS(Int)= 0.00174843 Iteration 3 RMS(Cart)= 0.00021430 RMS(Int)= 0.00173629 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00173629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05656 -0.00004 0.00000 -0.00015 -0.00015 2.05641 R2 2.85154 0.00029 0.00000 -0.00082 -0.00046 2.85108 R3 2.08114 -0.00004 0.00000 0.00056 0.00056 2.08170 R4 2.07083 -0.00014 0.00000 -0.00132 -0.00132 2.06951 R5 2.94261 -0.00034 0.00000 -0.01228 -0.01387 2.92874 R6 2.52972 -0.00139 0.00000 -0.00159 -0.00042 2.52931 R7 2.05614 0.00010 0.00000 -0.00051 -0.00051 2.05564 R8 2.84795 0.00114 0.00000 0.00547 0.00624 2.85420 R9 2.07177 -0.00023 0.00000 -0.00107 -0.00107 2.07071 R10 2.08241 0.00012 0.00000 -0.00004 -0.00004 2.08238 R11 2.92016 -0.00018 0.00000 0.00340 0.00410 2.92426 R12 2.07165 -0.00009 0.00000 -0.00070 -0.00070 2.07094 R13 2.07228 0.00012 0.00000 -0.00004 -0.00004 2.07224 R14 2.92831 0.00018 0.00000 0.01350 0.01228 2.94059 R15 2.07051 0.00047 0.00000 0.00048 0.00048 2.07099 R16 2.07298 -0.00018 0.00000 -0.00122 -0.00122 2.07176 A1 1.88662 -0.00007 0.00000 0.00441 0.00621 1.89283 A2 1.94891 -0.00028 0.00000 0.01200 0.01379 1.96270 A3 1.96847 0.00045 0.00000 -0.02319 -0.02959 1.93888 A4 1.84067 0.00024 0.00000 0.01160 0.01070 1.85137 A5 1.88820 -0.00016 0.00000 0.00012 0.00084 1.88904 A6 1.92503 -0.00019 0.00000 -0.00269 0.00021 1.92524 A7 2.08289 -0.00006 0.00000 0.01432 0.01553 2.09842 A8 2.11930 -0.00018 0.00000 0.01033 0.01155 2.13085 A9 2.08055 0.00024 0.00000 -0.02409 -0.02668 2.05387 A10 2.11579 0.00029 0.00000 0.01189 0.01288 2.12867 A11 2.07533 -0.00006 0.00000 -0.01244 -0.01481 2.06053 A12 2.09068 -0.00022 0.00000 0.00201 0.00300 2.09368 A13 1.94753 0.00004 0.00000 0.00283 0.00403 1.95156 A14 1.92408 0.00002 0.00000 -0.00645 -0.00679 1.91729 A15 1.90558 -0.00017 0.00000 0.00783 0.00643 1.91200 A16 1.85007 0.00017 0.00000 0.00466 0.00447 1.85454 A17 1.92711 0.00001 0.00000 -0.00757 -0.00689 1.92022 A18 1.90876 -0.00007 0.00000 -0.00169 -0.00158 1.90718 A19 1.90463 0.00024 0.00000 -0.00756 -0.00575 1.89888 A20 1.89361 -0.00011 0.00000 0.00083 0.00424 1.89785 A21 1.98684 -0.00048 0.00000 -0.01394 -0.02255 1.96429 A22 1.84486 0.00027 0.00000 0.01006 0.00874 1.85360 A23 1.90323 -0.00014 0.00000 -0.00323 -0.00085 1.90238 A24 1.92524 0.00027 0.00000 0.01544 0.01788 1.94311 A25 1.96439 0.00038 0.00000 0.00806 0.00217 1.96655 A26 1.87022 0.00007 0.00000 0.00231 0.00465 1.87486 A27 1.93038 -0.00036 0.00000 -0.01424 -0.01297 1.91741 A28 1.90755 -0.00028 0.00000 -0.00356 -0.00273 1.90483 A29 1.92963 -0.00005 0.00000 0.00528 0.00788 1.93752 A30 1.85747 0.00022 0.00000 0.00181 0.00090 1.85838 D1 1.77735 -0.00022 0.00000 0.13248 0.13307 1.91042 D2 -1.33259 -0.00033 0.00000 0.11238 0.11205 -1.22054 D3 -0.23971 -0.00032 0.00000 0.10919 0.10836 -0.13134 D4 2.93354 -0.00043 0.00000 0.08910 0.08735 3.02089 D5 -2.41906 -0.00019 0.00000 0.12133 0.12026 -2.29880 D6 0.75419 -0.00030 0.00000 0.10123 0.09924 0.85343 D7 1.62051 -0.00018 0.00000 -0.24950 -0.24996 1.37055 D8 -2.66055 0.00021 0.00000 -0.24115 -0.24040 -2.90095 D9 -0.50990 0.00014 0.00000 -0.23018 -0.22977 -0.73968 D10 -2.57680 -0.00010 0.00000 -0.25820 -0.25958 -2.83639 D11 -0.57468 0.00029 0.00000 -0.24984 -0.25002 -0.82470 D12 1.57597 0.00023 0.00000 -0.23888 -0.23940 1.33657 D13 -0.57180 0.00000 0.00000 -0.24574 -0.24621 -0.81801 D14 1.43032 0.00039 0.00000 -0.23738 -0.23665 1.19367 D15 -2.70221 0.00032 0.00000 -0.22642 -0.22603 -2.92824 D16 0.01099 0.00007 0.00000 -0.00526 -0.00574 0.00525 D17 3.09596 0.00032 0.00000 0.02475 0.02394 3.11991 D18 3.12025 0.00019 0.00000 0.01532 0.01574 3.13599 D19 -0.07797 0.00044 0.00000 0.04533 0.04543 -0.03253 D20 -2.91749 0.00014 0.00000 -0.05811 -0.05779 -2.97528 D21 1.31482 -0.00012 0.00000 -0.06154 -0.06150 1.25332 D22 -0.78241 0.00006 0.00000 -0.06041 -0.05938 -0.84179 D23 0.16832 0.00040 0.00000 -0.02820 -0.02838 0.13994 D24 -1.88257 0.00015 0.00000 -0.03164 -0.03209 -1.91465 D25 2.30340 0.00033 0.00000 -0.03050 -0.02997 2.27343 D26 0.94444 -0.00021 0.00000 -0.07940 -0.08106 0.86339 D27 -1.15300 -0.00015 0.00000 -0.08134 -0.08206 -1.23506 D28 3.11246 -0.00027 0.00000 -0.07734 -0.07897 3.03349 D29 3.09174 -0.00027 0.00000 -0.07558 -0.07625 3.01549 D30 0.99430 -0.00020 0.00000 -0.07752 -0.07726 0.91704 D31 -1.02343 -0.00032 0.00000 -0.07353 -0.07417 -1.09759 D32 -1.16217 -0.00010 0.00000 -0.07528 -0.07571 -1.23788 D33 3.02357 -0.00003 0.00000 -0.07722 -0.07672 2.94685 D34 1.00584 -0.00015 0.00000 -0.07323 -0.07362 0.93222 D35 -0.30594 0.00001 0.00000 0.21439 0.21336 -0.09259 D36 1.76981 0.00015 0.00000 0.21997 0.21872 1.98853 D37 -2.47437 0.00023 0.00000 0.22311 0.22278 -2.25159 D38 -2.43713 0.00013 0.00000 0.23607 0.23632 -2.20081 D39 -0.36137 0.00027 0.00000 0.24165 0.24168 -0.11969 D40 1.67763 0.00035 0.00000 0.24479 0.24575 1.92338 D41 1.82737 -0.00027 0.00000 0.21715 0.21600 2.04337 D42 -2.38006 -0.00013 0.00000 0.22273 0.22136 -2.15869 D43 -0.34105 -0.00005 0.00000 0.22587 0.22542 -0.11563 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.461155 0.001800 NO RMS Displacement 0.109394 0.001200 NO Predicted change in Energy= 3.874600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.187316 1.238173 1.515629 2 6 0 -0.312466 1.368263 -0.685951 3 6 0 -0.003916 0.663218 0.611724 4 1 0 0.547788 1.244878 -1.362882 5 1 0 -0.442776 2.447684 -0.554813 6 6 0 0.035710 -0.674579 0.598285 7 1 0 0.256593 -1.253161 1.492574 8 6 0 -0.272528 -1.381472 -0.700380 9 1 0 -0.375952 -2.463352 -0.560551 10 1 0 0.558744 -1.240174 -1.409821 11 6 0 -1.560270 0.755095 -1.370764 12 1 0 -2.459253 1.136689 -0.873568 13 1 0 -1.606776 1.115009 -2.405555 14 6 0 -1.569868 -0.799832 -1.311289 15 1 0 -2.405073 -1.130229 -0.683344 16 1 0 -1.738966 -1.230200 -2.305334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.261340 0.000000 3 C 1.088204 1.508726 0.000000 4 H 2.901002 1.101589 2.131144 0.000000 5 H 2.479246 1.095139 2.176632 1.755260 0.000000 6 C 2.126765 2.437969 1.338451 2.791543 3.362605 7 H 2.492404 3.455671 2.125151 3.805078 4.286859 8 C 3.461892 2.750063 2.444285 2.830113 3.835702 9 H 4.281248 3.834192 3.359774 3.904868 4.911494 10 H 3.852067 2.843754 2.833043 2.485519 3.915914 11 C 3.408619 1.549825 2.522090 2.164222 2.186190 12 H 3.566915 2.167376 2.908427 3.048513 2.426209 13 H 4.313887 2.167121 3.446339 2.397119 2.560501 14 C 3.902900 2.583165 2.879358 2.944141 3.519794 15 H 4.143102 3.259059 3.264844 3.849973 4.082719 16 H 4.939958 3.377767 3.886471 3.499067 4.274490 6 7 8 9 10 6 C 0.000000 7 H 1.087796 0.000000 8 C 1.510377 2.259530 0.000000 9 H 2.170731 2.465765 1.095770 0.000000 10 H 2.150802 2.918109 1.101946 1.758147 0.000000 11 C 2.910029 3.941165 2.583140 3.523841 2.910815 12 H 3.416413 4.322710 3.339595 4.171141 3.878833 13 H 3.863087 4.927046 3.304581 4.209945 3.350799 14 C 2.498007 3.376849 1.547452 2.180904 2.175914 15 H 2.794210 3.440086 2.147361 2.430973 3.053534 16 H 3.448070 4.290324 2.179266 2.534312 2.466072 11 12 13 14 15 11 C 0.000000 12 H 1.095896 0.000000 13 H 1.096583 1.753331 0.000000 14 C 1.556093 2.175481 2.205764 0.000000 15 H 2.177311 2.275530 2.940133 1.095921 0.000000 16 H 2.201533 2.858484 2.351069 1.096328 1.756287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.897125 -2.287758 -0.625238 2 6 0 -0.780687 -1.138920 0.364094 3 6 0 0.601315 -1.325676 -0.211618 4 1 0 -0.692700 -1.043419 1.458002 5 1 0 -1.428279 -2.003994 0.186327 6 6 0 1.434798 -0.278901 -0.179672 7 1 0 2.448260 -0.337614 -0.570503 8 6 0 0.919949 1.022111 0.389128 9 1 0 1.619106 1.847681 0.214985 10 1 0 0.810972 0.935517 1.482248 11 6 0 -1.443353 0.150631 -0.183529 12 1 0 -1.819424 -0.047198 -1.193689 13 1 0 -2.321996 0.383064 0.430031 14 6 0 -0.456191 1.352336 -0.236810 15 1 0 -0.282932 1.628884 -1.283016 16 1 0 -0.885116 2.235348 0.251298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6687043 4.5559104 2.6410720 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7709500205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986096 0.001368 -0.000322 -0.166174 Ang= 19.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638652104 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000102043 -0.000143943 -0.000190912 2 6 0.000066336 0.000887083 0.000178989 3 6 0.000779621 -0.001122274 -0.000618452 4 1 -0.000195589 0.000837359 -0.000352430 5 1 -0.000432871 0.000040202 0.000955827 6 6 0.000326451 0.000744684 -0.000179100 7 1 0.000141349 -0.000044546 0.000140471 8 6 -0.000498544 -0.000911624 0.001458515 9 1 0.000050223 0.000105756 0.000406898 10 1 -0.000162787 -0.000207400 0.000023337 11 6 -0.000241450 -0.000717762 0.000071226 12 1 0.000343406 0.000618783 0.000174868 13 1 0.000105942 -0.001176467 -0.000504141 14 6 -0.000454869 0.000916571 -0.000600378 15 1 -0.000279028 -0.000206330 -0.000496258 16 1 0.000349766 0.000379907 -0.000468459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458515 RMS 0.000546156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919075 RMS 0.000347045 Search for a saddle point. Step number 52 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 42 43 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00378 0.01051 0.01400 0.02087 Eigenvalues --- 0.03090 0.03186 0.04363 0.04730 0.04905 Eigenvalues --- 0.05246 0.06061 0.06217 0.07544 0.08369 Eigenvalues --- 0.08664 0.09262 0.09397 0.10124 0.11223 Eigenvalues --- 0.12228 0.15996 0.16064 0.19051 0.20193 Eigenvalues --- 0.22158 0.23905 0.24931 0.26764 0.36015 Eigenvalues --- 0.36018 0.36179 0.36211 0.36256 0.36296 Eigenvalues --- 0.37232 0.37241 0.37283 0.37311 0.38021 Eigenvalues --- 0.42042 0.502731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D38 D43 D42 1 0.24702 0.24671 0.23569 0.23400 0.23369 D41 D37 D36 D10 D35 1 0.22267 0.22199 0.22168 -0.21473 0.21066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00252 -0.00040 -0.00034 0.00035 2 R2 0.07115 -0.00109 0.00170 0.00378 3 R3 0.00191 0.00046 -0.00097 0.01051 4 R4 0.00073 -0.00002 -0.00069 0.01400 5 R5 -0.26136 -0.01216 -0.00044 0.02087 6 R6 -0.04392 0.00105 -0.00033 0.03090 7 R7 -0.00263 -0.00022 -0.00018 0.03186 8 R8 0.06612 0.00218 0.00031 0.04363 9 R9 0.00089 -0.00052 -0.00030 0.04730 10 R10 0.00200 -0.00055 -0.00008 0.04905 11 R11 -0.28211 0.00688 0.00097 0.05246 12 R12 0.00686 -0.00043 0.00027 0.06061 13 R13 0.00704 -0.00025 0.00107 0.06217 14 R14 -0.02366 0.00859 0.00033 0.07544 15 R15 0.00686 -0.00069 -0.00037 0.08369 16 R16 0.00697 -0.00031 -0.00002 0.08664 17 A1 -0.10844 0.01088 -0.00034 0.09262 18 A2 -0.04658 0.01006 -0.00034 0.09397 19 A3 0.05195 -0.03225 0.00083 0.10124 20 A4 -0.06517 0.00734 -0.00006 0.11223 21 A5 0.18980 0.00167 -0.00008 0.12228 22 A6 -0.01850 0.00421 -0.00002 0.15996 23 A7 0.00367 0.01004 -0.00011 0.16064 24 A8 0.01877 0.00666 -0.00065 0.19051 25 A9 -0.02248 -0.01636 -0.00008 0.20193 26 A10 0.01967 0.00635 -0.00045 0.22158 27 A11 -0.02406 -0.00737 0.00047 0.23905 28 A12 0.00439 0.00139 -0.00012 0.24931 29 A13 -0.04375 0.00372 0.00105 0.26764 30 A14 -0.08960 -0.01146 -0.00028 0.36015 31 A15 0.02251 0.01658 0.00001 0.36018 32 A16 -0.06953 -0.00022 -0.00009 0.36179 33 A17 0.00403 -0.00348 -0.00014 0.36211 34 A18 0.17961 -0.00613 0.00015 0.36256 35 A19 0.14916 -0.01277 -0.00013 0.36296 36 A20 0.03014 0.01173 0.00009 0.37232 37 A21 0.01992 -0.01540 0.00010 0.37241 38 A22 -0.08758 0.00478 -0.00011 0.37283 39 A23 -0.08035 0.00156 0.00024 0.37311 40 A24 -0.03283 0.01067 0.00033 0.38021 41 A25 0.02712 0.00087 0.00015 0.42042 42 A26 0.17565 0.00861 -0.00033 0.50273 43 A27 0.01624 -0.01334 0.000001000.00000 44 A28 -0.00241 -0.00048 0.000001000.00000 45 A29 -0.02204 0.00729 0.000001000.00000 46 A30 -0.20158 -0.00300 0.000001000.00000 47 D1 -0.28944 0.10478 0.000001000.00000 48 D2 -0.28445 0.07047 0.000001000.00000 49 D3 -0.11333 0.08298 0.000001000.00000 50 D4 -0.10835 0.04867 0.000001000.00000 51 D5 -0.09378 0.09449 0.000001000.00000 52 D6 -0.08880 0.06018 0.000001000.00000 53 D7 0.09110 -0.21005 0.000001000.00000 54 D8 0.08345 -0.20494 0.000001000.00000 55 D9 0.07695 -0.19330 0.000001000.00000 56 D10 0.10734 -0.21473 0.000001000.00000 57 D11 0.09969 -0.20961 0.000001000.00000 58 D12 0.09319 -0.19797 0.000001000.00000 59 D13 0.12724 -0.20271 0.000001000.00000 60 D14 0.11960 -0.19759 0.000001000.00000 61 D15 0.11310 -0.18595 0.000001000.00000 62 D16 0.03311 -0.00747 0.000001000.00000 63 D17 0.03344 0.00893 0.000001000.00000 64 D18 0.02792 0.02754 0.000001000.00000 65 D19 0.02826 0.04394 0.000001000.00000 66 D20 0.02894 -0.03626 0.000001000.00000 67 D21 0.19985 -0.03093 0.000001000.00000 68 D22 0.02033 -0.02662 0.000001000.00000 69 D23 0.02952 -0.02012 0.000001000.00000 70 D24 0.20043 -0.01479 0.000001000.00000 71 D25 0.02091 -0.01048 0.000001000.00000 72 D26 0.02591 -0.11327 0.000001000.00000 73 D27 -0.10460 -0.11894 0.000001000.00000 74 D28 0.02902 -0.11319 0.000001000.00000 75 D29 -0.01124 -0.09982 0.000001000.00000 76 D30 -0.14176 -0.10549 0.000001000.00000 77 D31 -0.00813 -0.09974 0.000001000.00000 78 D32 0.01115 -0.10562 0.000001000.00000 79 D33 -0.11937 -0.11129 0.000001000.00000 80 D34 0.01426 -0.10554 0.000001000.00000 81 D35 -0.06539 0.21066 0.000001000.00000 82 D36 0.17044 0.22168 0.000001000.00000 83 D37 -0.09007 0.22199 0.000001000.00000 84 D38 -0.21122 0.23569 0.000001000.00000 85 D39 0.02461 0.24671 0.000001000.00000 86 D40 -0.23590 0.24702 0.000001000.00000 87 D41 -0.03592 0.22267 0.000001000.00000 88 D42 0.19991 0.23369 0.000001000.00000 89 D43 -0.06060 0.23400 0.000001000.00000 RFO step: Lambda0=5.522120487D-04 Lambda=-8.18023988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10501205 RMS(Int)= 0.07288323 Iteration 2 RMS(Cart)= 0.06565017 RMS(Int)= 0.00609910 Iteration 3 RMS(Cart)= 0.00429682 RMS(Int)= 0.00399702 Iteration 4 RMS(Cart)= 0.00002093 RMS(Int)= 0.00399696 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00399696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 -0.00022 0.00000 -0.00072 -0.00072 2.05569 R2 2.85108 0.00025 0.00000 -0.00184 -0.00065 2.85043 R3 2.08170 -0.00004 0.00000 0.00059 0.00059 2.08229 R4 2.06951 0.00021 0.00000 0.00118 0.00118 2.07069 R5 2.92874 0.00053 0.00000 -0.01877 -0.02029 2.90846 R6 2.52931 -0.00033 0.00000 -0.00089 0.00229 2.53160 R7 2.05564 0.00016 0.00000 0.00048 0.00048 2.05611 R8 2.85420 -0.00009 0.00000 0.00097 0.00271 2.85691 R9 2.07071 -0.00006 0.00000 -0.00060 -0.00060 2.07010 R10 2.08238 -0.00015 0.00000 -0.00119 -0.00119 2.08119 R11 2.92426 0.00092 0.00000 0.01285 0.01193 2.93619 R12 2.07094 0.00002 0.00000 -0.00072 -0.00072 2.07022 R13 2.07224 0.00008 0.00000 -0.00063 -0.00063 2.07161 R14 2.94059 -0.00047 0.00000 0.01363 0.01047 2.95106 R15 2.07099 -0.00001 0.00000 -0.00098 -0.00098 2.07001 R16 2.07176 0.00022 0.00000 -0.00007 -0.00007 2.07169 A1 1.89283 0.00010 0.00000 0.02620 0.02863 1.92146 A2 1.96270 -0.00004 0.00000 0.00096 0.00375 1.96644 A3 1.93888 -0.00020 0.00000 -0.04253 -0.05227 1.88660 A4 1.85137 -0.00001 0.00000 0.00932 0.00788 1.85924 A5 1.88904 -0.00025 0.00000 0.00932 0.01004 1.89908 A6 1.92524 0.00040 0.00000 0.00039 0.00504 1.93028 A7 2.09842 -0.00026 0.00000 0.00538 0.00688 2.10529 A8 2.13085 -0.00035 0.00000 0.00069 0.00204 2.13289 A9 2.05387 0.00061 0.00000 -0.00553 -0.00990 2.04397 A10 2.12867 -0.00003 0.00000 0.00241 0.00357 2.13224 A11 2.06053 -0.00003 0.00000 0.00318 0.00001 2.06053 A12 2.09368 0.00006 0.00000 -0.00451 -0.00339 2.09028 A13 1.95156 -0.00005 0.00000 -0.00055 0.00184 1.95340 A14 1.91729 -0.00030 0.00000 -0.02327 -0.02062 1.89667 A15 1.91200 0.00031 0.00000 0.04632 0.03764 1.94965 A16 1.85454 0.00004 0.00000 -0.00366 -0.00497 1.84958 A17 1.92022 0.00029 0.00000 -0.00873 -0.00449 1.91572 A18 1.90718 -0.00032 0.00000 -0.01254 -0.01203 1.89515 A19 1.89888 -0.00034 0.00000 -0.03106 -0.02632 1.87256 A20 1.89785 0.00019 0.00000 0.02097 0.02773 1.92558 A21 1.96429 0.00045 0.00000 -0.00642 -0.02520 1.93909 A22 1.85360 0.00026 0.00000 0.00827 0.00559 1.85919 A23 1.90238 -0.00008 0.00000 0.00128 0.00544 1.90782 A24 1.94311 -0.00049 0.00000 0.00675 0.01279 1.95590 A25 1.96655 -0.00002 0.00000 0.01592 -0.00236 1.96419 A26 1.87486 -0.00004 0.00000 0.01973 0.02565 1.90051 A27 1.91741 0.00026 0.00000 -0.03212 -0.02675 1.89065 A28 1.90483 -0.00015 0.00000 -0.00007 0.00475 1.90958 A29 1.93752 -0.00006 0.00000 0.00359 0.00903 1.94655 A30 1.85838 0.00000 0.00000 -0.00750 -0.01011 1.84827 D1 1.91042 -0.00007 0.00000 0.08673 0.08809 1.99851 D2 -1.22054 -0.00033 0.00000 0.03086 0.02979 -1.19075 D3 -0.13134 -0.00010 0.00000 0.05810 0.05723 -0.07412 D4 3.02089 -0.00035 0.00000 0.00224 -0.00108 3.01981 D5 -2.29880 -0.00044 0.00000 0.08926 0.08637 -2.21243 D6 0.85343 -0.00069 0.00000 0.03340 0.02806 0.88149 D7 1.37055 0.00058 0.00000 -0.29830 -0.29821 1.07234 D8 -2.90095 0.00081 0.00000 -0.29391 -0.29132 3.09092 D9 -0.73968 0.00063 0.00000 -0.27442 -0.27241 -1.01208 D10 -2.83639 0.00043 0.00000 -0.28554 -0.28804 -3.12443 D11 -0.82470 0.00066 0.00000 -0.28114 -0.28114 -1.10585 D12 1.33657 0.00048 0.00000 -0.26165 -0.26223 1.07434 D13 -0.81801 0.00049 0.00000 -0.26887 -0.26993 -1.08794 D14 1.19367 0.00072 0.00000 -0.26447 -0.26303 0.93064 D15 -2.92824 0.00054 0.00000 -0.24498 -0.24412 3.11082 D16 0.00525 -0.00010 0.00000 -0.01566 -0.01573 -0.01048 D17 3.11991 -0.00025 0.00000 0.03064 0.02828 -3.13500 D18 3.13599 0.00016 0.00000 0.04134 0.04360 -3.10360 D19 -0.03253 0.00001 0.00000 0.08763 0.08761 0.05507 D20 -2.97528 0.00001 0.00000 -0.01774 -0.01457 -2.98985 D21 1.25332 0.00017 0.00000 0.00209 0.00346 1.25677 D22 -0.84179 0.00056 0.00000 0.00310 0.00809 -0.83370 D23 0.13994 -0.00014 0.00000 0.02771 0.02845 0.16839 D24 -1.91465 0.00002 0.00000 0.04754 0.04648 -1.86817 D25 2.27343 0.00041 0.00000 0.04855 0.05112 2.32455 D26 0.86339 -0.00067 0.00000 -0.25168 -0.25230 0.61109 D27 -1.23506 -0.00045 0.00000 -0.27440 -0.27423 -1.50929 D28 3.03349 -0.00057 0.00000 -0.25968 -0.26201 2.77148 D29 3.01549 -0.00034 0.00000 -0.22717 -0.22709 2.78840 D30 0.91704 -0.00011 0.00000 -0.24989 -0.24903 0.66801 D31 -1.09759 -0.00023 0.00000 -0.23517 -0.23680 -1.33440 D32 -1.23788 -0.00030 0.00000 -0.24383 -0.24239 -1.48028 D33 2.94685 -0.00008 0.00000 -0.26655 -0.26433 2.68253 D34 0.93222 -0.00019 0.00000 -0.25184 -0.25210 0.68011 D35 -0.09259 0.00030 0.00000 0.36658 0.36493 0.27234 D36 1.98853 0.00013 0.00000 0.40133 0.39902 2.38756 D37 -2.25159 0.00001 0.00000 0.39423 0.39489 -1.85670 D38 -2.20081 0.00049 0.00000 0.40905 0.40992 -1.79089 D39 -0.11969 0.00032 0.00000 0.44381 0.44402 0.32433 D40 1.92338 0.00020 0.00000 0.43671 0.43988 2.36326 D41 2.04337 0.00050 0.00000 0.39424 0.39199 2.43536 D42 -2.15869 0.00034 0.00000 0.42899 0.42609 -1.73261 D43 -0.11563 0.00022 0.00000 0.42189 0.42196 0.30633 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.640584 0.001800 NO RMS Displacement 0.166446 0.001200 NO Predicted change in Energy= 8.877461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.239810 1.311473 1.452500 2 6 0 -0.281392 1.346717 -0.751454 3 6 0 0.032492 0.702028 0.575600 4 1 0 0.513996 1.120522 -1.479723 5 1 0 -0.343030 2.438807 -0.686347 6 6 0 -0.012830 -0.635749 0.630342 7 1 0 0.164829 -1.184111 1.553156 8 6 0 -0.300336 -1.390457 -0.647678 9 1 0 -0.465287 -2.457744 -0.464093 10 1 0 0.584515 -1.328431 -1.300436 11 6 0 -1.607477 0.759323 -1.266487 12 1 0 -2.382082 1.013203 -0.534585 13 1 0 -1.897554 1.241341 -2.207380 14 6 0 -1.517975 -0.793483 -1.406074 15 1 0 -2.435664 -1.247496 -1.016681 16 1 0 -1.453710 -1.099933 -2.456700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.265018 0.000000 3 C 1.087823 1.508382 0.000000 4 H 2.951198 1.101899 2.152053 0.000000 5 H 2.487016 1.095764 2.179433 1.761196 0.000000 6 C 2.128719 2.431390 1.339663 2.795426 3.360892 7 H 2.498738 3.451874 2.128533 3.825128 4.289386 8 C 3.464524 2.739206 2.446564 2.767751 3.829697 9 H 4.286897 3.819727 3.363466 3.846360 4.903117 10 H 3.829696 2.864889 2.819043 2.456519 3.928043 11 C 3.333201 1.539088 2.466995 2.162540 2.180838 12 H 3.303300 2.138028 2.675726 3.048289 2.492611 13 H 4.238863 2.177798 3.429418 2.521835 2.482742 14 C 3.961325 2.556975 2.927035 2.792444 3.513716 15 H 4.450094 3.382481 3.525308 3.810828 4.251713 16 H 4.895378 3.204417 3.827623 3.123583 4.109798 6 7 8 9 10 6 C 0.000000 7 H 1.088049 0.000000 8 C 1.511813 2.258900 0.000000 9 H 2.173056 2.467485 1.095452 0.000000 10 H 2.136477 2.887898 1.101318 1.754110 0.000000 11 C 2.843780 3.855955 2.590964 3.506844 3.027325 12 H 3.112789 3.958991 3.181830 3.965671 3.856226 13 H 3.889514 4.927258 3.451106 4.332859 3.686047 14 C 2.537190 3.426582 1.553765 2.182943 2.172047 15 H 2.992832 3.656589 2.171688 2.377486 3.034559 16 H 3.438231 4.325009 2.165002 2.605976 2.354467 11 12 13 14 15 11 C 0.000000 12 H 1.095513 0.000000 13 H 1.096251 1.756433 0.000000 14 C 1.561635 2.184100 2.219613 0.000000 15 H 2.185319 2.312152 2.810985 1.095403 0.000000 16 H 2.212936 3.003622 2.395981 1.096292 1.749189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.376083 0.709458 -0.540756 2 6 0 1.049949 -0.852933 0.423923 3 6 0 1.379847 0.499070 -0.157861 4 1 0 0.829513 -0.758656 1.499423 5 1 0 1.879193 -1.563898 0.336853 6 6 0 0.384042 1.392343 -0.229497 7 1 0 0.521600 2.379459 -0.665994 8 6 0 -0.961545 1.004520 0.340212 9 1 0 -1.736478 1.738988 0.095162 10 1 0 -0.889655 0.995001 1.439140 11 6 0 -0.201180 -1.389825 -0.293863 12 1 0 0.050460 -1.490485 -1.355322 13 1 0 -0.444018 -2.396511 0.065827 14 6 0 -1.403789 -0.405674 -0.139329 15 1 0 -1.919878 -0.307729 -1.100561 16 1 0 -2.150767 -0.790635 0.564718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6829586 4.5630898 2.6604874 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.0508271733 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.728826 0.001934 0.002248 -0.684692 Ang= 86.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637880795 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000170275 0.000077728 -0.000180240 2 6 0.000951456 0.003641299 0.000959930 3 6 0.001471458 -0.003712897 -0.000671897 4 1 0.000274552 0.001406484 0.000098097 5 1 0.000063922 -0.000189096 0.001462287 6 6 0.001564614 0.000890968 -0.000363879 7 1 0.000302842 0.000263234 0.000086893 8 6 -0.001302114 -0.000823087 0.002244133 9 1 0.000311355 0.000021165 0.000667104 10 1 -0.000335799 -0.000172672 0.000080469 11 6 -0.001099144 -0.005210891 -0.001590176 12 1 -0.000944393 -0.000031834 -0.000489541 13 1 0.000197544 -0.002397247 -0.001681559 14 6 -0.001301275 0.003709348 -0.000120295 15 1 -0.000464482 0.000479962 0.000456634 16 1 0.000139189 0.002047537 -0.000957960 ------------------------------------------------------------------- Cartesian Forces: Max 0.005210891 RMS 0.001509191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005278527 RMS 0.001024117 Search for a saddle point. Step number 53 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 47 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00396 0.01048 0.01404 0.02096 Eigenvalues --- 0.03077 0.03222 0.04463 0.04793 0.04965 Eigenvalues --- 0.05277 0.06053 0.06360 0.07447 0.08304 Eigenvalues --- 0.08516 0.09066 0.09487 0.09970 0.11372 Eigenvalues --- 0.12034 0.15989 0.16065 0.18901 0.20087 Eigenvalues --- 0.22056 0.23664 0.24731 0.26690 0.36015 Eigenvalues --- 0.36018 0.36179 0.36211 0.36256 0.36295 Eigenvalues --- 0.37232 0.37241 0.37283 0.37308 0.38053 Eigenvalues --- 0.42013 0.502061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.26156 0.25906 0.25411 0.25161 0.23970 D36 D41 D37 D35 D27 1 0.23471 0.23225 0.23221 0.21285 -0.18711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00259 0.00010 -0.00066 0.00079 2 R2 0.06939 0.00104 0.00284 0.00396 3 R3 0.00228 0.00033 -0.00098 0.01048 4 R4 0.00110 0.00023 -0.00130 0.01404 5 R5 -0.27322 -0.00654 -0.00052 0.02096 6 R6 -0.04627 0.00055 -0.00016 0.03077 7 R7 -0.00252 0.00016 0.00065 0.03222 8 R8 0.07196 0.00108 0.00038 0.04463 9 R9 0.00101 -0.00001 -0.00048 0.04793 10 R10 0.00212 -0.00065 -0.00104 0.04965 11 R11 -0.28720 0.00683 -0.00195 0.05277 12 R12 0.00715 0.00003 0.00092 0.06053 13 R13 0.00736 0.00010 0.00216 0.06360 14 R14 -0.02344 -0.00671 -0.00183 0.07447 15 R15 0.00712 0.00016 -0.00123 0.08304 16 R16 0.00737 -0.00020 0.00031 0.08516 17 A1 -0.10588 0.00886 -0.00140 0.09066 18 A2 -0.04609 0.00319 -0.00109 0.09487 19 A3 0.04907 -0.02830 0.00069 0.09970 20 A4 -0.06503 0.00366 -0.00135 0.11372 21 A5 0.19733 0.00804 -0.00001 0.12034 22 A6 -0.02217 0.00571 0.00045 0.15989 23 A7 0.00597 -0.00077 -0.00011 0.16065 24 A8 0.02202 -0.00202 0.00183 0.18901 25 A9 -0.02808 0.00158 0.00007 0.20087 26 A10 0.02027 -0.00236 -0.00051 0.22056 27 A11 -0.02353 0.00628 0.00620 0.23664 28 A12 0.00315 -0.00434 -0.00265 0.24731 29 A13 -0.04711 -0.00210 0.00235 0.26690 30 A14 -0.09781 -0.01367 -0.00004 0.36015 31 A15 0.03137 0.02497 -0.00009 0.36018 32 A16 -0.07249 -0.00362 -0.00010 0.36179 33 A17 0.00303 -0.00072 -0.00035 0.36211 34 A18 0.18447 -0.00686 0.00000 0.36256 35 A19 0.15112 -0.01256 0.00008 0.36295 36 A20 0.03014 0.02102 0.00055 0.37232 37 A21 0.02218 -0.01589 0.00024 0.37241 38 A22 -0.08905 0.00495 0.00016 0.37283 39 A23 -0.08095 -0.00287 0.00056 0.37308 40 A24 -0.03131 0.00517 0.00145 0.38053 41 A25 0.02760 -0.00299 0.00032 0.42013 42 A26 0.17980 0.01856 -0.00153 0.50206 43 A27 0.01844 -0.01331 0.000001000.00000 44 A28 -0.00762 0.00041 0.000001000.00000 45 A29 -0.02477 0.00019 0.000001000.00000 46 A30 -0.20158 -0.00233 0.000001000.00000 47 D1 -0.28492 0.01468 0.000001000.00000 48 D2 -0.28637 -0.01346 0.000001000.00000 49 D3 -0.10139 0.00199 0.000001000.00000 50 D4 -0.10283 -0.02614 0.000001000.00000 51 D5 -0.07773 0.01260 0.000001000.00000 52 D6 -0.07917 -0.01553 0.000001000.00000 53 D7 0.04538 -0.14938 0.000001000.00000 54 D8 0.04007 -0.13954 0.000001000.00000 55 D9 0.03760 -0.12899 0.000001000.00000 56 D10 0.05886 -0.15051 0.000001000.00000 57 D11 0.05355 -0.14067 0.000001000.00000 58 D12 0.05108 -0.13011 0.000001000.00000 59 D13 0.08426 -0.13806 0.000001000.00000 60 D14 0.07895 -0.12822 0.000001000.00000 61 D15 0.07647 -0.11767 0.000001000.00000 62 D16 0.02992 -0.00897 0.000001000.00000 63 D17 0.03758 0.01991 0.000001000.00000 64 D18 0.03189 0.01961 0.000001000.00000 65 D19 0.03956 0.04848 0.000001000.00000 66 D20 0.02942 0.02320 0.000001000.00000 67 D21 0.20620 0.03734 0.000001000.00000 68 D22 0.02174 0.03935 0.000001000.00000 69 D23 0.03672 0.05134 0.000001000.00000 70 D24 0.21349 0.06547 0.000001000.00000 71 D25 0.02903 0.06748 0.000001000.00000 72 D26 -0.00721 -0.17563 0.000001000.00000 73 D27 -0.14085 -0.18711 0.000001000.00000 74 D28 -0.00687 -0.18700 0.000001000.00000 75 D29 -0.04344 -0.16106 0.000001000.00000 76 D30 -0.17709 -0.17253 0.000001000.00000 77 D31 -0.04311 -0.17243 0.000001000.00000 78 D32 -0.02544 -0.16959 0.000001000.00000 79 D33 -0.15909 -0.18107 0.000001000.00000 80 D34 -0.02510 -0.18096 0.000001000.00000 81 D35 -0.00400 0.21285 0.000001000.00000 82 D36 0.23727 0.23471 0.000001000.00000 83 D37 -0.02979 0.23221 0.000001000.00000 84 D38 -0.15272 0.23970 0.000001000.00000 85 D39 0.08856 0.26156 0.000001000.00000 86 D40 -0.17851 0.25906 0.000001000.00000 87 D41 0.02890 0.23225 0.000001000.00000 88 D42 0.27017 0.25411 0.000001000.00000 89 D43 0.00311 0.25161 0.000001000.00000 RFO step: Lambda0=1.164195494D-03 Lambda=-2.08520625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11160005 RMS(Int)= 0.08949719 Iteration 2 RMS(Cart)= 0.07921894 RMS(Int)= 0.00928680 Iteration 3 RMS(Cart)= 0.00720971 RMS(Int)= 0.00492715 Iteration 4 RMS(Cart)= 0.00006019 RMS(Int)= 0.00492679 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00492679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 -0.00007 0.00000 0.00080 0.00080 2.05648 R2 2.85043 0.00108 0.00000 0.00381 0.00619 2.85662 R3 2.08229 -0.00015 0.00000 0.00042 0.00042 2.08270 R4 2.07069 -0.00011 0.00000 0.00064 0.00064 2.07133 R5 2.90846 0.00405 0.00000 0.00046 0.00236 2.91082 R6 2.53160 -0.00126 0.00000 -0.00411 -0.00106 2.53054 R7 2.05611 -0.00001 0.00000 0.00068 0.00068 2.05679 R8 2.85691 -0.00041 0.00000 -0.00191 -0.00080 2.85611 R9 2.07010 0.00005 0.00000 0.00038 0.00038 2.07049 R10 2.08119 -0.00033 0.00000 -0.00118 -0.00118 2.08001 R11 2.93619 0.00205 0.00000 0.01484 0.01084 2.94703 R12 2.07022 0.00032 0.00000 0.00080 0.00080 2.07102 R13 2.07161 0.00034 0.00000 0.00123 0.00123 2.07284 R14 2.95106 -0.00528 0.00000 -0.02947 -0.03339 2.91767 R15 2.07001 0.00035 0.00000 0.00156 0.00156 2.07157 R16 2.07169 0.00036 0.00000 -0.00026 -0.00026 2.07144 A1 1.92146 -0.00070 0.00000 0.01414 0.01411 1.93557 A2 1.96644 0.00000 0.00000 -0.01208 -0.00886 1.95758 A3 1.88660 -0.00015 0.00000 -0.02816 -0.03351 1.85309 A4 1.85924 -0.00023 0.00000 0.00252 0.00171 1.86095 A5 1.89908 -0.00007 0.00000 0.02212 0.02265 1.92173 A6 1.93028 0.00113 0.00000 0.00372 0.00575 1.93602 A7 2.10529 -0.00053 0.00000 -0.01772 -0.01487 2.09042 A8 2.13289 -0.00031 0.00000 -0.01678 -0.01391 2.11898 A9 2.04397 0.00082 0.00000 0.03294 0.02652 2.07049 A10 2.13224 -0.00015 0.00000 -0.01665 -0.01384 2.11840 A11 2.06053 -0.00035 0.00000 0.03148 0.02476 2.08529 A12 2.09028 0.00051 0.00000 -0.01579 -0.01343 2.07686 A13 1.95340 -0.00044 0.00000 -0.01307 -0.00983 1.94357 A14 1.89667 -0.00054 0.00000 -0.03037 -0.02378 1.87289 A15 1.94965 0.00094 0.00000 0.06310 0.04555 1.99519 A16 1.84958 0.00010 0.00000 -0.01081 -0.01337 1.83621 A17 1.91572 0.00062 0.00000 0.00168 0.00956 1.92529 A18 1.89515 -0.00077 0.00000 -0.01537 -0.01332 1.88183 A19 1.87256 0.00033 0.00000 -0.02265 -0.01779 1.85477 A20 1.92558 0.00087 0.00000 0.03547 0.04098 1.96657 A21 1.93909 0.00069 0.00000 0.00106 -0.01624 1.92285 A22 1.85919 0.00040 0.00000 0.00999 0.00743 1.86662 A23 1.90782 -0.00105 0.00000 -0.00951 -0.00719 1.90063 A24 1.95590 -0.00122 0.00000 -0.01500 -0.00781 1.94810 A25 1.96419 0.00049 0.00000 0.01638 -0.00826 1.95593 A26 1.90051 0.00016 0.00000 0.03224 0.03951 1.94002 A27 1.89065 0.00074 0.00000 -0.02271 -0.01492 1.87574 A28 1.90958 -0.00072 0.00000 -0.00798 0.00046 1.91004 A29 1.94655 -0.00121 0.00000 -0.01853 -0.01317 1.93338 A30 1.84827 0.00058 0.00000 0.00089 -0.00276 1.84551 D1 1.99851 -0.00062 0.00000 -0.09057 -0.08919 1.90932 D2 -1.19075 -0.00101 0.00000 -0.12705 -0.12743 -1.31818 D3 -0.07412 0.00013 0.00000 -0.09551 -0.09510 -0.16922 D4 3.01981 -0.00025 0.00000 -0.13200 -0.13335 2.88646 D5 -2.21243 -0.00120 0.00000 -0.07251 -0.07405 -2.28649 D6 0.88149 -0.00158 0.00000 -0.10900 -0.11230 0.76919 D7 1.07234 0.00096 0.00000 -0.16907 -0.16766 0.90468 D8 3.09092 0.00208 0.00000 -0.15134 -0.14748 2.94344 D9 -1.01208 0.00164 0.00000 -0.14409 -0.13955 -1.15163 D10 -3.12443 -0.00001 0.00000 -0.15577 -0.15769 3.00107 D11 -1.10585 0.00111 0.00000 -0.13804 -0.13751 -1.24335 D12 1.07434 0.00067 0.00000 -0.13079 -0.12958 0.94476 D13 -1.08794 0.00032 0.00000 -0.13751 -0.13843 -1.22637 D14 0.93064 0.00144 0.00000 -0.11978 -0.11824 0.81240 D15 3.11082 0.00100 0.00000 -0.11253 -0.11031 3.00051 D16 -0.01048 -0.00036 0.00000 -0.01684 -0.01535 -0.02583 D17 -3.13500 -0.00096 0.00000 0.04779 0.04633 -3.08867 D18 -3.10360 0.00004 0.00000 0.02027 0.02355 -3.08004 D19 0.05507 -0.00056 0.00000 0.08489 0.08523 0.14030 D20 -2.98985 0.00007 0.00000 0.10674 0.11230 -2.87756 D21 1.25677 0.00054 0.00000 0.14640 0.14805 1.40482 D22 -0.83370 0.00126 0.00000 0.14632 0.15267 -0.68102 D23 0.16839 -0.00051 0.00000 0.16978 0.17251 0.34090 D24 -1.86817 -0.00004 0.00000 0.20944 0.20826 -1.65991 D25 2.32455 0.00068 0.00000 0.20936 0.21289 2.53744 D26 0.61109 -0.00073 0.00000 -0.37707 -0.37512 0.23597 D27 -1.50929 -0.00025 0.00000 -0.40016 -0.39822 -1.90752 D28 2.77148 -0.00141 0.00000 -0.40603 -0.40750 2.36398 D29 2.78840 -0.00017 0.00000 -0.34770 -0.34636 2.44204 D30 0.66801 0.00031 0.00000 -0.37078 -0.36946 0.29855 D31 -1.33440 -0.00086 0.00000 -0.37666 -0.37873 -1.71313 D32 -1.48028 -0.00015 0.00000 -0.36826 -0.36457 -1.84485 D33 2.68253 0.00033 0.00000 -0.39134 -0.38767 2.29485 D34 0.68011 -0.00083 0.00000 -0.39722 -0.39694 0.28317 D35 0.27234 -0.00016 0.00000 0.37142 0.37034 0.64268 D36 2.38756 -0.00013 0.00000 0.41764 0.41549 2.80305 D37 -1.85670 -0.00060 0.00000 0.40278 0.40467 -1.45203 D38 -1.79089 -0.00033 0.00000 0.40461 0.40579 -1.38509 D39 0.32433 -0.00030 0.00000 0.45083 0.45094 0.77527 D40 2.36326 -0.00076 0.00000 0.43597 0.44012 2.80338 D41 2.43536 0.00059 0.00000 0.40751 0.40591 2.84127 D42 -1.73261 0.00062 0.00000 0.45373 0.45106 -1.28155 D43 0.30633 0.00016 0.00000 0.43887 0.44023 0.74656 Item Value Threshold Converged? Maximum Force 0.005279 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.814641 0.001800 NO RMS Displacement 0.186039 0.001200 NO Predicted change in Energy= 1.653402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.415902 1.348698 1.349439 2 6 0 -0.300869 1.372187 -0.792710 3 6 0 0.105019 0.726521 0.512466 4 1 0 0.453395 1.186437 -1.574534 5 1 0 -0.398186 2.460272 -0.703046 6 6 0 -0.023757 -0.600331 0.639270 7 1 0 0.201089 -1.104406 1.577344 8 6 0 -0.391358 -1.430733 -0.568870 9 1 0 -0.720001 -2.434660 -0.278037 10 1 0 0.529197 -1.585909 -1.151983 11 6 0 -1.643840 0.730562 -1.189434 12 1 0 -2.298675 0.823759 -0.315603 13 1 0 -2.136453 1.257424 -2.015836 14 6 0 -1.444911 -0.767066 -1.507810 15 1 0 -2.409702 -1.284065 -1.447771 16 1 0 -1.098545 -0.902679 -2.538926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.259007 0.000000 3 C 1.088244 1.511659 0.000000 4 H 2.928711 1.102119 2.165285 0.000000 5 H 2.472049 1.096102 2.176367 1.762764 0.000000 6 C 2.120460 2.453198 1.339104 2.884639 3.362929 7 H 2.473015 3.464481 2.120257 3.904607 4.273901 8 C 3.472292 2.813299 2.463620 2.928232 3.893323 9 H 4.272323 3.864277 3.361341 4.021206 4.923875 10 H 3.857702 3.093286 2.880565 2.805387 4.175304 11 C 3.327237 1.540339 2.440285 2.180486 2.186349 12 H 3.227515 2.125943 2.544189 3.048005 2.537744 13 H 4.224680 2.208750 3.420288 2.628136 2.488339 14 C 4.012849 2.529151 2.952051 2.724737 3.486974 15 H 4.768633 3.454266 3.769457 3.783751 4.315190 16 H 4.741480 2.976671 3.662493 2.775423 3.894920 6 7 8 9 10 6 C 0.000000 7 H 1.088407 0.000000 8 C 1.511390 2.250271 0.000000 9 H 2.165865 2.461792 1.095654 0.000000 10 H 2.117950 2.790829 1.100692 1.744894 0.000000 11 C 2.782104 3.798149 2.573909 3.420929 3.176403 12 H 2.848695 3.681017 2.963906 3.620899 3.808266 13 H 3.868375 4.894210 3.516427 4.319463 3.992052 14 C 2.580200 3.513017 1.559499 2.195155 2.166615 15 H 3.242833 3.999979 2.206285 2.355257 2.969130 16 H 3.368607 4.321276 2.158721 2.757151 2.244986 11 12 13 14 15 11 C 0.000000 12 H 1.095936 0.000000 13 H 1.096901 1.762151 0.000000 14 C 1.543965 2.163561 2.198837 0.000000 15 H 2.170715 2.395214 2.618497 1.096228 0.000000 16 H 2.187682 3.060076 2.452942 1.096157 1.747915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.349194 0.918504 -0.360582 2 6 0 1.116336 -0.810199 0.410626 3 6 0 1.347902 0.602730 -0.074269 4 1 0 0.894622 -0.824039 1.490125 5 1 0 1.995896 -1.447384 0.262943 6 6 0 0.289734 1.407537 -0.234787 7 1 0 0.398659 2.413787 -0.635072 8 6 0 -1.070421 0.951614 0.241042 9 1 0 -1.869387 1.570164 -0.182642 10 1 0 -1.113640 1.127974 1.326653 11 6 0 -0.089829 -1.344480 -0.384579 12 1 0 0.137176 -1.168133 -1.442145 13 1 0 -0.230681 -2.425563 -0.263703 14 6 0 -1.365074 -0.559219 -0.009153 15 1 0 -2.118762 -0.690578 -0.794273 16 1 0 -1.814966 -0.962636 0.905403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7032026 4.5517696 2.6392832 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9589640122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999178 -0.004389 -0.001470 -0.040266 Ang= -4.65 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637382379 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000271731 -0.000037109 -0.000039003 2 6 -0.001260072 0.001880795 0.001973658 3 6 0.001045505 -0.001461161 0.001239209 4 1 -0.000629615 0.000813558 -0.000349547 5 1 0.000579494 -0.000320335 0.001609713 6 6 0.003040558 0.002392286 -0.002001966 7 1 0.000270607 -0.000080363 -0.000285614 8 6 -0.000405782 -0.004200416 0.001478333 9 1 -0.000261911 0.000121198 0.001262124 10 1 -0.000117081 -0.000879913 0.000542686 11 6 -0.000257821 -0.003421614 -0.002465297 12 1 -0.002475054 0.000429853 -0.001428514 13 1 0.001941718 -0.001271895 -0.002032371 14 6 -0.001065421 0.003659999 -0.000047291 15 1 0.000347102 -0.000560424 0.001977484 16 1 -0.001023957 0.002935540 -0.001433604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004200416 RMS 0.001621991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003623268 RMS 0.001063445 Search for a saddle point. Step number 54 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00075 0.00509 0.01039 0.01436 0.02081 Eigenvalues --- 0.03043 0.03244 0.04466 0.04828 0.05051 Eigenvalues --- 0.05321 0.05910 0.06460 0.07336 0.08256 Eigenvalues --- 0.08393 0.08941 0.09709 0.09892 0.11640 Eigenvalues --- 0.11954 0.15948 0.15995 0.18857 0.19937 Eigenvalues --- 0.21966 0.23308 0.24913 0.26600 0.36015 Eigenvalues --- 0.36018 0.36179 0.36212 0.36255 0.36295 Eigenvalues --- 0.37231 0.37241 0.37283 0.37308 0.38479 Eigenvalues --- 0.42060 0.501851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D31 D33 D28 D30 1 0.23405 0.23113 0.22945 0.22855 0.22653 D27 D39 D32 D29 D40 1 0.22395 -0.21893 0.21881 0.21589 -0.21565 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00267 -0.00063 0.00044 0.00075 2 R2 0.05967 -0.00306 -0.00384 0.00509 3 R3 0.00112 -0.00055 0.00148 0.01039 4 R4 0.00029 0.00014 -0.00267 0.01436 5 R5 -0.23259 0.00491 0.00040 0.02081 6 R6 -0.04513 -0.00009 0.00091 0.03043 7 R7 -0.00264 -0.00037 -0.00007 0.03244 8 R8 0.06269 0.00035 -0.00051 0.04466 9 R9 0.00019 -0.00099 -0.00105 0.04828 10 R10 0.00081 0.00011 -0.00178 0.05051 11 R11 -0.24832 -0.00529 -0.00184 0.05321 12 R12 0.00559 -0.00067 0.00143 0.05910 13 R13 0.00579 -0.00066 0.00254 0.06460 14 R14 -0.02328 0.01648 -0.00271 0.07336 15 R15 0.00565 -0.00065 0.00031 0.08256 16 R16 0.00563 -0.00024 0.00049 0.08393 17 A1 -0.09331 0.00200 -0.00126 0.08941 18 A2 -0.04304 -0.00124 -0.00145 0.09709 19 A3 0.04770 0.01251 -0.00152 0.09892 20 A4 -0.05531 -0.00215 0.00010 0.11640 21 A5 0.17360 -0.00281 -0.00056 0.11954 22 A6 -0.02466 -0.00856 -0.00029 0.15948 23 A7 0.00483 0.00416 0.00038 0.15995 24 A8 0.01952 0.00654 -0.00130 0.18857 25 A9 -0.02478 -0.01078 -0.00193 0.19937 26 A10 0.01741 0.01100 -0.00191 0.21966 27 A11 -0.02107 -0.02122 0.00377 0.23308 28 A12 0.00276 0.01176 -0.00281 0.24913 29 A13 -0.04604 0.01118 0.00260 0.26600 30 A14 -0.08785 0.00421 0.00012 0.36015 31 A15 0.03214 -0.01277 -0.00014 0.36018 32 A16 -0.06537 0.00566 -0.00024 0.36179 33 A17 0.00646 -0.00291 -0.00017 0.36212 34 A18 0.15722 -0.00413 0.00001 0.36255 35 A19 0.13061 0.00396 0.00047 0.36295 36 A20 0.02447 -0.01679 0.00052 0.37231 37 A21 0.02518 0.01611 -0.00001 0.37241 38 A22 -0.07757 -0.00347 -0.00034 0.37283 39 A23 -0.07217 0.00307 0.00074 0.37308 40 A24 -0.02989 -0.00262 0.00150 0.38479 41 A25 0.02481 0.00716 0.00166 0.42060 42 A26 0.16875 -0.01429 -0.00067 0.50185 43 A27 0.00225 0.00257 0.000001000.00000 44 A28 0.00748 -0.00412 0.000001000.00000 45 A29 -0.01556 0.00726 0.000001000.00000 46 A30 -0.20024 0.00125 0.000001000.00000 47 D1 -0.28007 0.05168 0.000001000.00000 48 D2 -0.28471 0.05104 0.000001000.00000 49 D3 -0.11809 0.05387 0.000001000.00000 50 D4 -0.12273 0.05322 0.000001000.00000 51 D5 -0.09367 0.05695 0.000001000.00000 52 D6 -0.09831 0.05631 0.000001000.00000 53 D7 0.05199 0.06953 0.000001000.00000 54 D8 0.05170 0.05873 0.000001000.00000 55 D9 0.05010 0.05519 0.000001000.00000 56 D10 0.06354 0.07778 0.000001000.00000 57 D11 0.06325 0.06699 0.000001000.00000 58 D12 0.06165 0.06345 0.000001000.00000 59 D13 0.08859 0.06811 0.000001000.00000 60 D14 0.08830 0.05731 0.000001000.00000 61 D15 0.08670 0.05377 0.000001000.00000 62 D16 0.03387 0.00134 0.000001000.00000 63 D17 0.04715 -0.02216 0.000001000.00000 64 D18 0.03939 0.00214 0.000001000.00000 65 D19 0.05267 -0.02136 0.000001000.00000 66 D20 0.03785 -0.11369 0.000001000.00000 67 D21 0.19030 -0.12870 0.000001000.00000 68 D22 0.03399 -0.11861 0.000001000.00000 69 D23 0.05011 -0.13664 0.000001000.00000 70 D24 0.20256 -0.15165 0.000001000.00000 71 D25 0.04625 -0.14155 0.000001000.00000 72 D26 -0.03658 0.21331 0.000001000.00000 73 D27 -0.18769 0.22395 0.000001000.00000 74 D28 -0.03898 0.22855 0.000001000.00000 75 D29 -0.06803 0.21589 0.000001000.00000 76 D30 -0.21914 0.22653 0.000001000.00000 77 D31 -0.07043 0.23113 0.000001000.00000 78 D32 -0.05544 0.21881 0.000001000.00000 79 D33 -0.20655 0.22945 0.000001000.00000 80 D34 -0.05784 0.23405 0.000001000.00000 81 D35 0.02113 -0.18699 0.000001000.00000 82 D36 0.26046 -0.20334 0.000001000.00000 83 D37 0.01228 -0.20006 0.000001000.00000 84 D38 -0.10866 -0.20258 0.000001000.00000 85 D39 0.13067 -0.21893 0.000001000.00000 86 D40 -0.11751 -0.21565 0.000001000.00000 87 D41 0.04997 -0.19868 0.000001000.00000 88 D42 0.28931 -0.21504 0.000001000.00000 89 D43 0.04112 -0.21176 0.000001000.00000 RFO step: Lambda0=9.562570396D-04 Lambda=-3.04146541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11992113 RMS(Int)= 0.12762462 Iteration 2 RMS(Cart)= 0.09780959 RMS(Int)= 0.03573171 Iteration 3 RMS(Cart)= 0.03195753 RMS(Int)= 0.00731586 Iteration 4 RMS(Cart)= 0.00089560 RMS(Int)= 0.00726368 Iteration 5 RMS(Cart)= 0.00000130 RMS(Int)= 0.00726368 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00726368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 0.00003 0.00000 0.00163 0.00163 2.05811 R2 2.85662 0.00120 0.00000 0.00514 0.01030 2.86692 R3 2.08270 -0.00032 0.00000 0.00118 0.00118 2.08388 R4 2.07133 -0.00024 0.00000 -0.00040 -0.00040 2.07093 R5 2.91082 0.00215 0.00000 -0.00605 -0.00349 2.90733 R6 2.53054 -0.00044 0.00000 -0.00505 -0.00157 2.52896 R7 2.05679 -0.00015 0.00000 0.00130 0.00130 2.05809 R8 2.85611 0.00080 0.00000 -0.01091 -0.01185 2.84427 R9 2.07049 0.00031 0.00000 0.00404 0.00404 2.07453 R10 2.08001 -0.00027 0.00000 0.00107 0.00107 2.08108 R11 2.94703 0.00357 0.00000 0.01746 0.01175 2.95878 R12 2.07102 0.00037 0.00000 0.00306 0.00306 2.07408 R13 2.07284 0.00005 0.00000 0.00262 0.00262 2.07546 R14 2.91767 -0.00362 0.00000 -0.04704 -0.05104 2.86663 R15 2.07157 0.00007 0.00000 0.00171 0.00171 2.07328 R16 2.07144 0.00066 0.00000 0.00156 0.00156 2.07300 A1 1.93557 -0.00075 0.00000 -0.01466 -0.01677 1.91881 A2 1.95758 -0.00057 0.00000 -0.00722 -0.00248 1.95510 A3 1.85309 0.00134 0.00000 0.00614 0.00149 1.85458 A4 1.86095 0.00016 0.00000 0.00114 0.00039 1.86134 A5 1.92173 -0.00112 0.00000 -0.00004 0.00012 1.92185 A6 1.93602 0.00089 0.00000 0.01460 0.01694 1.95297 A7 2.09042 0.00030 0.00000 -0.01542 -0.00978 2.08064 A8 2.11898 0.00018 0.00000 -0.02409 -0.01866 2.10032 A9 2.07049 -0.00049 0.00000 0.04221 0.03060 2.10108 A10 2.11840 -0.00044 0.00000 -0.04138 -0.03316 2.08524 A11 2.08529 0.00129 0.00000 0.07226 0.05516 2.14046 A12 2.07686 -0.00081 0.00000 -0.03384 -0.02548 2.05137 A13 1.94357 0.00022 0.00000 -0.03598 -0.02736 1.91621 A14 1.87289 -0.00050 0.00000 -0.00466 0.00606 1.87895 A15 1.99519 -0.00093 0.00000 0.03053 -0.00071 1.99448 A16 1.83621 -0.00021 0.00000 -0.01599 -0.02022 1.81599 A17 1.92529 0.00133 0.00000 0.00571 0.01624 1.94153 A18 1.88183 0.00008 0.00000 0.01814 0.02520 1.90703 A19 1.85477 0.00031 0.00000 0.00291 0.00760 1.86237 A20 1.96657 0.00049 0.00000 0.01998 0.02619 1.99276 A21 1.92285 0.00041 0.00000 -0.00836 -0.02746 1.89539 A22 1.86662 0.00014 0.00000 0.00556 0.00240 1.86902 A23 1.90063 -0.00088 0.00000 -0.00691 -0.00551 1.89512 A24 1.94810 -0.00049 0.00000 -0.01278 -0.00297 1.94513 A25 1.95593 0.00133 0.00000 0.01502 -0.01882 1.93711 A26 1.94002 -0.00058 0.00000 0.01056 0.02119 1.96121 A27 1.87574 0.00077 0.00000 0.00622 0.01572 1.89146 A28 1.91004 -0.00063 0.00000 0.00089 0.01356 1.92360 A29 1.93338 -0.00174 0.00000 -0.03495 -0.02729 1.90609 A30 1.84551 0.00080 0.00000 0.00090 -0.00449 1.84102 D1 1.90932 -0.00014 0.00000 -0.20376 -0.20337 1.70595 D2 -1.31818 -0.00033 0.00000 -0.16991 -0.16872 -1.48690 D3 -0.16922 0.00055 0.00000 -0.19045 -0.19107 -0.36029 D4 2.88646 0.00036 0.00000 -0.15660 -0.15642 2.73004 D5 -2.28649 -0.00108 0.00000 -0.20816 -0.21146 -2.49794 D6 0.76919 -0.00128 0.00000 -0.17431 -0.17681 0.59239 D7 0.90468 0.00113 0.00000 -0.02979 -0.02693 0.87775 D8 2.94344 0.00175 0.00000 -0.01052 -0.00447 2.93897 D9 -1.15163 0.00178 0.00000 -0.01887 -0.01046 -1.16209 D10 3.00107 0.00041 0.00000 -0.04374 -0.04603 2.95504 D11 -1.24335 0.00104 0.00000 -0.02447 -0.02356 -1.26692 D12 0.94476 0.00107 0.00000 -0.03282 -0.02956 0.91520 D13 -1.22637 0.00045 0.00000 -0.03338 -0.03488 -1.26125 D14 0.81240 0.00108 0.00000 -0.01411 -0.01242 0.79997 D15 3.00051 0.00111 0.00000 -0.02246 -0.01842 2.98209 D16 -0.02583 0.00024 0.00000 0.00647 0.00605 -0.01978 D17 -3.08867 -0.00044 0.00000 0.05220 0.04889 -3.03978 D18 -3.08004 0.00043 0.00000 -0.02848 -0.02949 -3.10953 D19 0.14030 -0.00026 0.00000 0.01725 0.01336 0.15366 D20 -2.87756 0.00055 0.00000 0.33929 0.34490 -2.53266 D21 1.40482 0.00097 0.00000 0.37984 0.37940 1.78423 D22 -0.68102 0.00179 0.00000 0.34154 0.34363 -0.33739 D23 0.34090 -0.00014 0.00000 0.38442 0.38741 0.72830 D24 -1.65991 0.00028 0.00000 0.42497 0.42191 -1.23800 D25 2.53744 0.00110 0.00000 0.38667 0.38614 2.92357 D26 0.23597 -0.00128 0.00000 -0.50093 -0.49654 -0.26057 D27 -1.90752 -0.00100 0.00000 -0.52066 -0.51592 -2.42344 D28 2.36398 -0.00209 0.00000 -0.53092 -0.53158 1.83240 D29 2.44204 -0.00061 0.00000 -0.52067 -0.52067 1.92137 D30 0.29855 -0.00033 0.00000 -0.54040 -0.54005 -0.24150 D31 -1.71313 -0.00143 0.00000 -0.55067 -0.55571 -2.26884 D32 -1.84485 -0.00012 0.00000 -0.52666 -0.52181 -2.36665 D33 2.29485 0.00016 0.00000 -0.54639 -0.54119 1.75367 D34 0.28317 -0.00094 0.00000 -0.55665 -0.55685 -0.27368 D35 0.64268 -0.00109 0.00000 0.35903 0.35601 0.99869 D36 2.80305 -0.00136 0.00000 0.38369 0.37980 -3.10033 D37 -1.45203 -0.00177 0.00000 0.36505 0.36648 -1.08555 D38 -1.38509 -0.00118 0.00000 0.36421 0.36505 -1.02004 D39 0.77527 -0.00146 0.00000 0.38887 0.38885 1.16412 D40 2.80338 -0.00186 0.00000 0.37023 0.37553 -3.10428 D41 2.84127 -0.00051 0.00000 0.36934 0.36730 -3.07462 D42 -1.28155 -0.00078 0.00000 0.39400 0.39109 -0.89045 D43 0.74656 -0.00119 0.00000 0.37536 0.37777 1.12433 Item Value Threshold Converged? Maximum Force 0.003623 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.845616 0.001800 NO RMS Displacement 0.232568 0.001200 NO Predicted change in Energy= 2.089147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.664295 1.336230 1.204707 2 6 0 -0.385417 1.428682 -0.792819 3 6 0 0.177751 0.738472 0.435217 4 1 0 0.333611 1.359493 -1.626036 5 1 0 -0.562873 2.496062 -0.619097 6 6 0 0.026310 -0.581047 0.599242 7 1 0 0.410164 -1.056549 1.500731 8 6 0 -0.520685 -1.475792 -0.480397 9 1 0 -1.119772 -2.278021 -0.030207 10 1 0 0.329903 -2.003090 -0.939998 11 6 0 -1.682369 0.682079 -1.149827 12 1 0 -2.273613 0.617905 -0.227362 13 1 0 -2.304432 1.193051 -1.896941 14 6 0 -1.324821 -0.723749 -1.593620 15 1 0 -2.228737 -1.267488 -1.895251 16 1 0 -0.701009 -0.670228 -2.494381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.258439 0.000000 3 C 1.089107 1.517108 0.000000 4 H 2.850087 1.102741 2.158407 0.000000 5 H 2.485440 1.095888 2.179271 1.763349 0.000000 6 C 2.109399 2.479185 1.338271 2.968499 3.361559 7 H 2.424377 3.474146 2.100342 3.952188 4.249884 8 C 3.485860 2.924359 2.495822 3.175083 3.974499 9 H 4.215533 3.854931 3.316537 4.229716 4.842395 10 H 3.982792 3.508617 3.070916 3.431854 4.598085 11 C 3.388005 1.538492 2.444502 2.179413 2.196697 12 H 3.346358 2.131287 2.542190 3.050222 2.570517 13 H 4.295819 2.226484 3.436108 2.657135 2.522648 14 C 4.003840 2.481274 2.917532 2.662958 3.449267 15 H 4.975814 3.447103 3.904631 3.679556 4.309057 16 H 4.424158 2.720355 3.367372 2.438078 3.682548 6 7 8 9 10 6 C 0.000000 7 H 1.089096 0.000000 8 C 1.505122 2.228702 0.000000 9 H 2.142296 2.485251 1.097792 0.000000 10 H 2.117459 2.619072 1.101260 1.733454 0.000000 11 C 2.752147 3.798287 2.540484 3.214383 3.362053 12 H 2.722206 3.604547 2.742326 3.123557 3.762413 13 H 3.848469 4.896316 3.508715 4.115393 4.250973 14 C 2.579644 3.563136 1.565717 2.214061 2.191356 15 H 3.432045 4.305925 2.227700 2.393611 2.828472 16 H 3.179221 4.164717 2.176599 2.971954 2.292467 11 12 13 14 15 11 C 0.000000 12 H 1.097556 0.000000 13 H 1.098287 1.766136 0.000000 14 C 1.516953 2.137031 2.173883 0.000000 15 H 2.157542 2.517652 2.461703 1.097131 0.000000 16 H 2.144674 3.044953 2.529764 1.096985 1.746319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.830181 1.782733 -0.126460 2 6 0 1.383126 -0.385828 0.318549 3 6 0 1.030002 1.054783 -0.000136 4 1 0 1.299286 -0.562332 1.403840 5 1 0 2.415202 -0.627129 0.040047 6 6 0 -0.246075 1.414493 -0.182353 7 1 0 -0.480405 2.446373 -0.440119 8 6 0 -1.398780 0.489287 0.101654 9 1 0 -2.204110 0.665430 -0.623304 10 1 0 -1.837413 0.788558 1.066440 11 6 0 0.365868 -1.256438 -0.439198 12 1 0 0.359023 -0.901930 -1.477902 13 1 0 0.618879 -2.324884 -0.464534 14 6 0 -1.008848 -1.026001 0.159303 15 1 0 -1.749700 -1.666873 -0.334781 16 1 0 -1.002701 -1.341722 1.209854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7037634 4.5929449 2.6148536 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1205518639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981919 -0.001573 -0.008149 -0.189121 Ang= -21.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639260578 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000576467 0.000120528 -0.000091564 2 6 -0.001165715 -0.001123772 0.003830193 3 6 0.000927932 0.001602628 -0.000452076 4 1 -0.001815623 0.002126762 -0.000347352 5 1 0.000073219 -0.000178933 0.002234213 6 6 0.008037857 0.004615260 -0.001943313 7 1 -0.000757347 -0.001346084 -0.000143806 8 6 -0.004807008 -0.005785062 -0.002697622 9 1 -0.002602136 0.000920387 0.000682855 10 1 -0.000768061 -0.000165744 -0.000310487 11 6 -0.002376560 0.005485994 0.000330360 12 1 -0.003527092 0.001870111 -0.001798815 13 1 0.004160422 0.000871563 -0.001607773 14 6 0.004276556 -0.007255337 -0.000195410 15 1 0.001144353 -0.003265289 0.003715341 16 1 -0.000224331 0.001506987 -0.001204746 ------------------------------------------------------------------- Cartesian Forces: Max 0.008037857 RMS 0.002795779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008500637 RMS 0.001702839 Search for a saddle point. Step number 55 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00005 0.00496 0.01039 0.01447 0.02041 Eigenvalues --- 0.03048 0.03270 0.04560 0.04817 0.05154 Eigenvalues --- 0.05318 0.05752 0.06503 0.07174 0.08135 Eigenvalues --- 0.08376 0.08878 0.09763 0.09836 0.11605 Eigenvalues --- 0.11848 0.15908 0.16026 0.18440 0.19370 Eigenvalues --- 0.21927 0.23087 0.25209 0.26526 0.36015 Eigenvalues --- 0.36018 0.36180 0.36212 0.36255 0.36296 Eigenvalues --- 0.37231 0.37241 0.37284 0.37309 0.38954 Eigenvalues --- 0.42242 0.502191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D30 D34 D33 D29 1 0.25722 0.25670 0.25183 0.25131 0.24514 D32 D28 D27 D26 D21 1 0.23975 0.23313 0.23261 0.22105 -0.20218 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00291 -0.00040 -0.00206 -0.00005 2 R2 0.05172 -0.00249 -0.00555 0.00496 3 R3 -0.00041 0.00016 0.00185 0.01039 4 R4 -0.00094 -0.00045 -0.00526 0.01447 5 R5 -0.18611 0.00547 0.00059 0.02041 6 R6 -0.04399 0.00061 0.00188 0.03048 7 R7 -0.00291 -0.00122 -0.00127 0.03270 8 R8 0.04672 0.00476 -0.00091 0.04560 9 R9 -0.00068 -0.00315 -0.00233 0.04817 10 R10 -0.00061 -0.00081 0.00195 0.05154 11 R11 -0.20445 0.01038 -0.00204 0.05318 12 R12 0.00372 -0.00136 0.00214 0.05752 13 R13 0.00382 -0.00052 0.00302 0.06503 14 R14 -0.02117 -0.00022 -0.00113 0.07174 15 R15 0.00366 -0.00047 -0.00129 0.08135 16 R16 0.00364 -0.00140 -0.00117 0.08376 17 A1 -0.08354 0.00410 0.00033 0.08878 18 A2 -0.03959 0.00356 -0.00197 0.09763 19 A3 0.05284 -0.00674 -0.00078 0.09836 20 A4 -0.04526 0.00201 0.00237 0.11605 21 A5 0.14500 -0.00066 -0.00033 0.11848 22 A6 -0.02705 -0.00212 0.00207 0.15908 23 A7 0.00525 0.00483 0.00049 0.16026 24 A8 0.01611 0.00956 -0.00173 0.18440 25 A9 -0.02136 -0.01534 0.00011 0.19370 26 A10 0.01649 0.01285 0.00306 0.21927 27 A11 -0.02262 -0.02561 -0.00611 0.23087 28 A12 0.00478 0.01191 0.00632 0.25209 29 A13 -0.04342 0.01098 -0.00219 0.26526 30 A14 -0.07154 -0.01298 -0.00034 0.36015 31 A15 0.02532 0.01299 0.00002 0.36018 32 A16 -0.05616 0.00321 -0.00094 0.36180 33 A17 0.00870 -0.00125 -0.00018 0.36212 34 A18 0.12891 -0.01467 0.00060 0.36255 35 A19 0.10862 0.00083 0.00086 0.36296 36 A20 0.01385 -0.00347 0.00009 0.37231 37 A21 0.03209 0.00741 -0.00080 0.37241 38 A22 -0.06333 0.00064 -0.00110 0.37284 39 A23 -0.06313 0.00110 0.00043 0.37309 40 A24 -0.02834 -0.00617 -0.00244 0.38954 41 A25 0.02594 0.01502 0.00553 0.42242 42 A26 0.15353 -0.00634 0.00203 0.50219 43 A27 -0.01855 -0.00165 0.000001000.00000 44 A28 0.02997 -0.01389 0.000001000.00000 45 A29 -0.00258 0.00330 0.000001000.00000 46 A30 -0.20379 0.00338 0.000001000.00000 47 D1 -0.27612 0.11172 0.000001000.00000 48 D2 -0.27577 0.09093 0.000001000.00000 49 D3 -0.13981 0.10428 0.000001000.00000 50 D4 -0.13945 0.08349 0.000001000.00000 51 D5 -0.11764 0.10923 0.000001000.00000 52 D6 -0.11728 0.08845 0.000001000.00000 53 D7 0.09269 -0.03097 0.000001000.00000 54 D8 0.09487 -0.03163 0.000001000.00000 55 D9 0.09283 -0.03645 0.000001000.00000 56 D10 0.10157 -0.03035 0.000001000.00000 57 D11 0.10375 -0.03101 0.000001000.00000 58 D12 0.10171 -0.03583 0.000001000.00000 59 D13 0.12284 -0.02961 0.000001000.00000 60 D14 0.12502 -0.03028 0.000001000.00000 61 D15 0.12298 -0.03510 0.000001000.00000 62 D16 0.04436 -0.01246 0.000001000.00000 63 D17 0.05727 -0.00502 0.000001000.00000 64 D18 0.04434 0.00871 0.000001000.00000 65 D19 0.05725 0.01615 0.000001000.00000 66 D20 0.04916 -0.19976 0.000001000.00000 67 D21 0.17391 -0.20218 0.000001000.00000 68 D22 0.04488 -0.18251 0.000001000.00000 69 D23 0.06101 -0.19258 0.000001000.00000 70 D24 0.18576 -0.19500 0.000001000.00000 71 D25 0.05673 -0.17533 0.000001000.00000 72 D26 -0.04410 0.22105 0.000001000.00000 73 D27 -0.21639 0.23261 0.000001000.00000 74 D28 -0.04337 0.23313 0.000001000.00000 75 D29 -0.07563 0.24514 0.000001000.00000 76 D30 -0.24792 0.25670 0.000001000.00000 77 D31 -0.07490 0.25722 0.000001000.00000 78 D32 -0.06337 0.23975 0.000001000.00000 79 D33 -0.23565 0.25131 0.000001000.00000 80 D34 -0.06264 0.25183 0.000001000.00000 81 D35 0.00210 -0.13093 0.000001000.00000 82 D36 0.24078 -0.13841 0.000001000.00000 83 D37 0.01068 -0.14024 0.000001000.00000 84 D38 -0.10977 -0.13646 0.000001000.00000 85 D39 0.12891 -0.14394 0.000001000.00000 86 D40 -0.10119 -0.14578 0.000001000.00000 87 D41 0.02352 -0.13431 0.000001000.00000 88 D42 0.26220 -0.14179 0.000001000.00000 89 D43 0.03211 -0.14362 0.000001000.00000 RFO step: Lambda0=2.036279311D-03 Lambda=-5.73188467D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10043379 RMS(Int)= 0.02348633 Iteration 2 RMS(Cart)= 0.02006450 RMS(Int)= 0.00188796 Iteration 3 RMS(Cart)= 0.00036460 RMS(Int)= 0.00185129 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00185129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 -0.00026 0.00000 -0.00103 -0.00103 2.05709 R2 2.86692 -0.00105 0.00000 -0.01044 -0.00944 2.85747 R3 2.08388 -0.00105 0.00000 -0.00185 -0.00185 2.08202 R4 2.07093 0.00017 0.00000 0.00050 0.00050 2.07143 R5 2.90733 0.00035 0.00000 0.00349 0.00350 2.91083 R6 2.52896 0.00170 0.00000 -0.00400 -0.00246 2.52650 R7 2.05809 0.00020 0.00000 0.00004 0.00004 2.05814 R8 2.84427 0.00519 0.00000 0.00246 0.00317 2.84744 R9 2.07453 0.00103 0.00000 0.00058 0.00058 2.07511 R10 2.08108 -0.00039 0.00000 0.00048 0.00048 2.08156 R11 2.95878 -0.00332 0.00000 -0.00589 -0.00714 2.95164 R12 2.07408 0.00027 0.00000 -0.00025 -0.00025 2.07383 R13 2.07546 -0.00086 0.00000 -0.00133 -0.00133 2.07413 R14 2.86663 0.00850 0.00000 0.04028 0.03852 2.90515 R15 2.07328 -0.00035 0.00000 -0.00104 -0.00104 2.07224 R16 2.07300 0.00093 0.00000 0.00071 0.00071 2.07371 A1 1.91881 -0.00060 0.00000 0.00401 0.00391 1.92272 A2 1.95510 -0.00030 0.00000 -0.00945 -0.00790 1.94720 A3 1.85458 0.00155 0.00000 0.03109 0.02877 1.88335 A4 1.86134 0.00007 0.00000 -0.00530 -0.00573 1.85561 A5 1.92185 -0.00109 0.00000 -0.00838 -0.00843 1.91342 A6 1.95297 0.00030 0.00000 -0.01227 -0.01119 1.94178 A7 2.08064 0.00017 0.00000 -0.00084 0.00016 2.08080 A8 2.10032 0.00066 0.00000 0.00114 0.00210 2.10241 A9 2.10108 -0.00086 0.00000 -0.00061 -0.00261 2.09848 A10 2.08524 0.00036 0.00000 0.00442 0.00513 2.09037 A11 2.14046 0.00264 0.00000 0.00087 -0.00151 2.13895 A12 2.05137 -0.00280 0.00000 -0.00022 0.00045 2.05182 A13 1.91621 0.00139 0.00000 0.00681 0.00836 1.92457 A14 1.87895 0.00021 0.00000 -0.00236 0.00020 1.87915 A15 1.99448 -0.00142 0.00000 0.01415 0.00793 2.00241 A16 1.81599 0.00058 0.00000 0.00826 0.00736 1.82335 A17 1.94153 0.00015 0.00000 -0.01513 -0.01274 1.92878 A18 1.90703 -0.00074 0.00000 -0.01215 -0.01107 1.89597 A19 1.86237 0.00008 0.00000 0.00718 0.00859 1.87096 A20 1.99276 -0.00140 0.00000 -0.03802 -0.03564 1.95712 A21 1.89539 0.00074 0.00000 0.04617 0.03879 1.93418 A22 1.86902 -0.00002 0.00000 -0.00551 -0.00671 1.86231 A23 1.89512 -0.00090 0.00000 0.00334 0.00387 1.89899 A24 1.94513 0.00141 0.00000 -0.01191 -0.00835 1.93678 A25 1.93711 0.00084 0.00000 0.04889 0.03990 1.97701 A26 1.96121 -0.00225 0.00000 -0.04431 -0.04143 1.91977 A27 1.89146 -0.00018 0.00000 0.00039 0.00255 1.89401 A28 1.92360 0.00106 0.00000 -0.01326 -0.00930 1.91430 A29 1.90609 -0.00035 0.00000 -0.00181 -0.00029 1.90579 A30 1.84102 0.00088 0.00000 0.00885 0.00733 1.84835 D1 1.70595 0.00011 0.00000 0.04909 0.04934 1.75529 D2 -1.48690 -0.00050 0.00000 0.04222 0.04221 -1.44469 D3 -0.36029 0.00060 0.00000 0.05904 0.05890 -0.30139 D4 2.73004 -0.00001 0.00000 0.05217 0.05177 2.78181 D5 -2.49794 -0.00062 0.00000 0.05923 0.05842 -2.43952 D6 0.59239 -0.00123 0.00000 0.05236 0.05130 0.64368 D7 0.87775 0.00227 0.00000 0.11686 0.11747 0.99522 D8 2.93897 0.00149 0.00000 0.09278 0.09459 3.03356 D9 -1.16209 0.00291 0.00000 0.08574 0.08735 -1.07474 D10 2.95504 0.00187 0.00000 0.13521 0.13442 3.08947 D11 -1.26692 0.00109 0.00000 0.11112 0.11154 -1.15538 D12 0.91520 0.00251 0.00000 0.10408 0.10430 1.01950 D13 -1.26125 0.00144 0.00000 0.11531 0.11502 -1.14623 D14 0.79997 0.00065 0.00000 0.09123 0.09213 0.89211 D15 2.98209 0.00207 0.00000 0.08419 0.08490 3.06699 D16 -0.01978 0.00051 0.00000 0.00577 0.00590 -0.01388 D17 -3.03978 -0.00129 0.00000 -0.04442 -0.04530 -3.08508 D18 -3.10953 0.00115 0.00000 0.01278 0.01318 -3.09636 D19 0.15366 -0.00065 0.00000 -0.03742 -0.03802 0.11563 D20 -2.53266 0.00261 0.00000 -0.09741 -0.09588 -2.62854 D21 1.78423 0.00114 0.00000 -0.10924 -0.10883 1.67540 D22 -0.33739 0.00286 0.00000 -0.10124 -0.10000 -0.43738 D23 0.72830 0.00064 0.00000 -0.14699 -0.14633 0.58198 D24 -1.23800 -0.00083 0.00000 -0.15881 -0.15927 -1.39727 D25 2.92357 0.00089 0.00000 -0.15082 -0.15044 2.77313 D26 -0.26057 -0.00155 0.00000 0.21645 0.21741 -0.04316 D27 -2.42344 -0.00191 0.00000 0.22971 0.23112 -2.19232 D28 1.83240 -0.00159 0.00000 0.24400 0.24386 2.07626 D29 1.92137 -0.00067 0.00000 0.22440 0.22443 2.14580 D30 -0.24150 -0.00103 0.00000 0.23766 0.23814 -0.00336 D31 -2.26884 -0.00070 0.00000 0.25194 0.25088 -2.01796 D32 -2.36665 -0.00032 0.00000 0.21884 0.21996 -2.14669 D33 1.75367 -0.00068 0.00000 0.23210 0.23367 1.98733 D34 -0.27368 -0.00036 0.00000 0.24638 0.24641 -0.02727 D35 0.99869 -0.00113 0.00000 -0.22136 -0.22170 0.77699 D36 -3.10033 -0.00265 0.00000 -0.25300 -0.25369 2.92916 D37 -1.08555 -0.00120 0.00000 -0.25082 -0.25025 -1.33580 D38 -1.02004 -0.00114 0.00000 -0.25633 -0.25588 -1.27593 D39 1.16412 -0.00266 0.00000 -0.28797 -0.28787 0.87625 D40 -3.10428 -0.00121 0.00000 -0.28579 -0.28443 2.89447 D41 -3.07462 -0.00138 0.00000 -0.24467 -0.24520 2.96336 D42 -0.89045 -0.00290 0.00000 -0.27631 -0.27719 -1.16764 D43 1.12433 -0.00145 0.00000 -0.27413 -0.27375 0.85058 Item Value Threshold Converged? Maximum Force 0.008501 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.482653 0.001800 NO RMS Displacement 0.116021 0.001200 NO Predicted change in Energy=-1.942615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.573920 1.329843 1.282666 2 6 0 -0.363104 1.426056 -0.764603 3 6 0 0.156954 0.732065 0.474103 4 1 0 0.380684 1.364326 -1.575062 5 1 0 -0.535890 2.493635 -0.585794 6 6 0 0.043148 -0.594018 0.600730 7 1 0 0.381866 -1.081070 1.514092 8 6 0 -0.460228 -1.474646 -0.513519 9 1 0 -0.959727 -2.361489 -0.101410 10 1 0 0.417244 -1.875226 -1.045415 11 6 0 -1.659513 0.715248 -1.196730 12 1 0 -2.349930 0.753228 -0.344541 13 1 0 -2.156390 1.230962 -2.028500 14 6 0 -1.385163 -0.756296 -1.547021 15 1 0 -2.334617 -1.297045 -1.639842 16 1 0 -0.910948 -0.809563 -2.535193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.253571 0.000000 3 C 1.088564 1.512110 0.000000 4 H 2.864461 1.101760 2.156127 0.000000 5 H 2.465205 1.096154 2.169458 1.759005 0.000000 6 C 2.109027 2.471816 1.336967 2.946712 3.358084 7 H 2.429597 3.468878 2.102290 3.939903 4.246212 8 C 3.487249 2.913169 2.495173 3.145436 3.969661 9 H 4.230091 3.891180 3.338903 4.224932 4.897602 10 H 3.964464 3.403860 3.028969 3.282767 4.495183 11 C 3.393133 1.540344 2.468100 2.174130 2.190533 12 H 3.395465 2.139305 2.637251 3.056775 2.525463 13 H 4.292806 2.202583 3.444340 2.580724 2.510331 14 C 4.024563 2.533662 2.945893 2.759717 3.493891 15 H 4.888884 3.473930 3.846295 3.802625 4.326164 16 H 4.621465 2.903983 3.545828 2.704803 3.853822 6 7 8 9 10 6 C 0.000000 7 H 1.089119 0.000000 8 C 1.506800 2.230523 0.000000 9 H 2.150050 2.459511 1.098100 0.000000 10 H 2.119254 2.680114 1.101514 1.738863 0.000000 11 C 2.800731 3.839602 2.588570 3.340020 3.323608 12 H 2.904381 3.779137 2.926252 3.419538 3.880366 13 H 3.883474 4.933376 3.534466 4.248692 4.151922 14 C 2.584423 3.549406 1.561940 2.201689 2.179973 15 H 3.341883 4.168121 2.193965 2.321667 2.874087 16 H 3.284932 4.259319 2.175465 2.886894 2.262559 11 12 13 14 15 11 C 0.000000 12 H 1.097426 0.000000 13 H 1.097584 1.761081 0.000000 14 C 1.537339 2.157636 2.185362 0.000000 15 H 2.168280 2.425213 2.563911 1.096581 0.000000 16 H 2.162610 3.051548 2.443687 1.097361 1.751036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.880179 1.721935 -0.239311 2 6 0 1.374568 -0.397623 0.335502 3 6 0 1.061150 1.033699 -0.038080 4 1 0 1.289597 -0.532917 1.425617 5 1 0 2.403666 -0.666977 0.071004 6 6 0 -0.207663 1.428813 -0.184643 7 1 0 -0.423552 2.450189 -0.495069 8 6 0 -1.377442 0.539428 0.148609 9 1 0 -2.238868 0.790759 -0.484321 10 1 0 -1.705233 0.787134 1.170631 11 6 0 0.357858 -1.307287 -0.379669 12 1 0 0.438701 -1.101931 -1.454674 13 1 0 0.588090 -2.371800 -0.243675 14 6 0 -1.075123 -0.991385 0.078790 15 1 0 -1.793154 -1.485422 -0.586679 16 1 0 -1.239513 -1.424840 1.073422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6570010 4.5484015 2.5707048 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1100256868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.003784 0.004432 0.014793 Ang= 1.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.640701306 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000174354 0.000090186 -0.000249606 2 6 -0.000479049 -0.001456816 0.000341479 3 6 -0.000758455 0.000351334 -0.000575318 4 1 -0.000414250 0.001318049 -0.000624152 5 1 -0.000480413 -0.000256564 0.001138522 6 6 0.003036414 0.001835662 0.000838386 7 1 0.000305791 -0.000952907 -0.000427339 8 6 -0.001453270 -0.003068728 -0.000743035 9 1 -0.000681927 0.001271208 0.001178067 10 1 -0.000624429 -0.000443383 0.000490304 11 6 -0.001029980 -0.000733660 0.001941713 12 1 -0.001183668 0.000942370 -0.000575982 13 1 0.002042951 -0.001000013 -0.001289733 14 6 0.001691490 0.000714670 -0.001534364 15 1 0.000175779 0.000195147 0.000476501 16 1 -0.000321338 0.001193445 -0.000385444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068728 RMS 0.001126104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734496 RMS 0.000582190 Search for a saddle point. Step number 56 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00021 0.00547 0.01040 0.01431 0.02049 Eigenvalues --- 0.03017 0.03209 0.04487 0.04754 0.05039 Eigenvalues --- 0.05206 0.05784 0.06283 0.07443 0.08350 Eigenvalues --- 0.08591 0.09134 0.09883 0.09988 0.11745 Eigenvalues --- 0.12005 0.15963 0.16033 0.19080 0.19978 Eigenvalues --- 0.21934 0.23303 0.25161 0.26579 0.36015 Eigenvalues --- 0.36018 0.36180 0.36212 0.36255 0.36296 Eigenvalues --- 0.37231 0.37241 0.37284 0.37309 0.38885 Eigenvalues --- 0.42230 0.503211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D30 D34 D31 D32 1 0.25866 0.25376 0.24999 0.24509 0.24017 D29 D27 D28 D24 D26 1 0.23527 0.22981 0.22114 -0.21404 0.21132 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00285 -0.00056 -0.00218 -0.00021 2 R2 0.05387 -0.00160 0.00221 0.00547 3 R3 -0.00002 0.00041 0.00068 0.01040 4 R4 -0.00050 -0.00055 -0.00179 0.01431 5 R5 -0.20140 0.00427 0.00012 0.02049 6 R6 -0.04377 0.00313 0.00049 0.03017 7 R7 -0.00276 -0.00106 0.00026 0.03209 8 R8 0.05169 0.00911 -0.00154 0.04487 9 R9 -0.00019 -0.00394 -0.00003 0.04754 10 R10 -0.00006 -0.00200 0.00021 0.05039 11 R11 -0.21899 0.00910 -0.00034 0.05206 12 R12 0.00442 -0.00081 0.00094 0.05784 13 R13 0.00444 -0.00131 -0.00005 0.06283 14 R14 -0.01968 -0.00580 -0.00060 0.07443 15 R15 0.00428 -0.00096 0.00017 0.08350 16 R16 0.00441 -0.00126 0.00031 0.08591 17 A1 -0.08872 0.00087 -0.00071 0.09134 18 A2 -0.04058 0.00863 -0.00024 0.09883 19 A3 0.05087 -0.00973 -0.00016 0.09988 20 A4 -0.04907 0.00213 0.00039 0.11745 21 A5 0.15315 -0.00546 -0.00061 0.12005 22 A6 -0.02443 0.00360 0.00111 0.15963 23 A7 0.00511 0.00631 0.00108 0.16033 24 A8 0.01694 0.01295 -0.00006 0.19080 25 A9 -0.02212 -0.02088 -0.00068 0.19978 26 A10 0.01583 0.02156 0.00011 0.21934 27 A11 -0.01993 -0.03144 -0.00018 0.23303 28 A12 0.00351 0.01034 -0.00191 0.25161 29 A13 -0.04398 0.01211 0.00076 0.26579 30 A14 -0.07689 -0.01386 -0.00016 0.36015 31 A15 0.02682 0.00084 0.00010 0.36018 32 A16 -0.05874 0.00778 -0.00005 0.36180 33 A17 0.00821 0.00831 -0.00055 0.36212 34 A18 0.13789 -0.01580 -0.00018 0.36255 35 A19 0.11653 0.00579 -0.00008 0.36296 36 A20 0.01683 -0.00174 0.00020 0.37231 37 A21 0.03060 -0.00351 -0.00039 0.37241 38 A22 -0.06767 0.00454 -0.00048 0.37284 39 A23 -0.06873 0.00182 -0.00002 0.37309 40 A24 -0.02937 -0.00599 -0.00073 0.38885 41 A25 0.02618 -0.00067 0.00173 0.42230 42 A26 0.15533 0.00001 0.00011 0.50321 43 A27 -0.00984 0.00420 0.000001000.00000 44 A28 0.02134 -0.01384 0.000001000.00000 45 A29 -0.00795 0.00573 0.000001000.00000 46 A30 -0.20270 0.00527 0.000001000.00000 47 D1 -0.27825 0.13689 0.000001000.00000 48 D2 -0.27897 0.10576 0.000001000.00000 49 D3 -0.13507 0.12829 0.000001000.00000 50 D4 -0.13579 0.09716 0.000001000.00000 51 D5 -0.11310 0.12488 0.000001000.00000 52 D6 -0.11382 0.09375 0.000001000.00000 53 D7 0.08872 -0.04272 0.000001000.00000 54 D8 0.08727 -0.03464 0.000001000.00000 55 D9 0.08445 -0.04644 0.000001000.00000 56 D10 0.10054 -0.05064 0.000001000.00000 57 D11 0.09909 -0.04256 0.000001000.00000 58 D12 0.09626 -0.05436 0.000001000.00000 59 D13 0.12071 -0.04925 0.000001000.00000 60 D14 0.11926 -0.04117 0.000001000.00000 61 D15 0.11643 -0.05296 0.000001000.00000 62 D16 0.04149 -0.01043 0.000001000.00000 63 D17 0.05143 -0.01884 0.000001000.00000 64 D18 0.04263 0.02133 0.000001000.00000 65 D19 0.05258 0.01292 0.000001000.00000 66 D20 0.05023 -0.19750 0.000001000.00000 67 D21 0.18339 -0.20533 0.000001000.00000 68 D22 0.04583 -0.17557 0.000001000.00000 69 D23 0.05947 -0.20621 0.000001000.00000 70 D24 0.19263 -0.21404 0.000001000.00000 71 D25 0.05507 -0.18428 0.000001000.00000 72 D26 -0.04182 0.21132 0.000001000.00000 73 D27 -0.20504 0.22981 0.000001000.00000 74 D28 -0.04174 0.22114 0.000001000.00000 75 D29 -0.07340 0.23527 0.000001000.00000 76 D30 -0.23662 0.25376 0.000001000.00000 77 D31 -0.07332 0.24509 0.000001000.00000 78 D32 -0.06193 0.24017 0.000001000.00000 79 D33 -0.22515 0.25866 0.000001000.00000 80 D34 -0.06185 0.24999 0.000001000.00000 81 D35 0.00173 -0.11633 0.000001000.00000 82 D36 0.23827 -0.12716 0.000001000.00000 83 D37 0.00252 -0.12533 0.000001000.00000 84 D38 -0.11637 -0.12244 0.000001000.00000 85 D39 0.12017 -0.13327 0.000001000.00000 86 D40 -0.11558 -0.13144 0.000001000.00000 87 D41 0.02456 -0.12560 0.000001000.00000 88 D42 0.26110 -0.13643 0.000001000.00000 89 D43 0.02536 -0.13459 0.000001000.00000 RFO step: Lambda0=2.082753239D-03 Lambda=-1.13142000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09640546 RMS(Int)= 0.01292980 Iteration 2 RMS(Cart)= 0.01127293 RMS(Int)= 0.00118325 Iteration 3 RMS(Cart)= 0.00013256 RMS(Int)= 0.00117555 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 -0.00007 0.00000 -0.00073 -0.00073 2.05636 R2 2.85747 -0.00036 0.00000 -0.00524 -0.00457 2.85290 R3 2.08202 0.00011 0.00000 0.00140 0.00140 2.08342 R4 2.07143 0.00001 0.00000 0.00013 0.00013 2.07156 R5 2.91083 -0.00082 0.00000 -0.00304 -0.00222 2.90861 R6 2.52650 0.00039 0.00000 0.00183 0.00225 2.52875 R7 2.05814 0.00016 0.00000 -0.00003 -0.00003 2.05811 R8 2.84744 0.00173 0.00000 0.00615 0.00602 2.85346 R9 2.07511 -0.00027 0.00000 -0.00439 -0.00439 2.07072 R10 2.08156 -0.00057 0.00000 -0.00243 -0.00243 2.07913 R11 2.95164 0.00086 0.00000 0.00728 0.00622 2.95786 R12 2.07383 0.00033 0.00000 0.00051 0.00051 2.07434 R13 2.07413 -0.00042 0.00000 -0.00177 -0.00177 2.07236 R14 2.90515 -0.00095 0.00000 -0.00704 -0.00768 2.89747 R15 2.07224 -0.00029 0.00000 -0.00161 -0.00161 2.07063 R16 2.07371 0.00015 0.00000 -0.00120 -0.00120 2.07251 A1 1.92272 0.00000 0.00000 0.00495 0.00465 1.92737 A2 1.94720 -0.00036 0.00000 -0.00134 -0.00063 1.94657 A3 1.88335 0.00090 0.00000 0.00770 0.00703 1.89038 A4 1.85561 0.00009 0.00000 -0.00121 -0.00133 1.85428 A5 1.91342 -0.00054 0.00000 -0.00316 -0.00311 1.91031 A6 1.94178 -0.00013 0.00000 -0.00711 -0.00684 1.93493 A7 2.08080 -0.00015 0.00000 0.00133 0.00223 2.08303 A8 2.10241 0.00019 0.00000 0.00927 0.01018 2.11260 A9 2.09848 -0.00005 0.00000 -0.01134 -0.01326 2.08522 A10 2.09037 0.00111 0.00000 0.02174 0.02300 2.11337 A11 2.13895 -0.00022 0.00000 -0.02507 -0.02760 2.11135 A12 2.05182 -0.00086 0.00000 0.00429 0.00548 2.05730 A13 1.92457 -0.00028 0.00000 0.00279 0.00406 1.92863 A14 1.87915 -0.00017 0.00000 -0.01181 -0.01009 1.86906 A15 2.00241 -0.00024 0.00000 0.00162 -0.00332 1.99909 A16 1.82335 0.00023 0.00000 0.01159 0.01103 1.83438 A17 1.92878 0.00068 0.00000 0.00745 0.00952 1.93831 A18 1.89597 -0.00019 0.00000 -0.01159 -0.01099 1.88497 A19 1.87096 0.00017 0.00000 0.01724 0.01808 1.88904 A20 1.95712 -0.00025 0.00000 -0.02126 -0.02058 1.93654 A21 1.93418 0.00025 0.00000 0.01189 0.00840 1.94258 A22 1.86231 0.00027 0.00000 0.00766 0.00743 1.86974 A23 1.89899 0.00011 0.00000 0.01299 0.01310 1.91209 A24 1.93678 -0.00052 0.00000 -0.02597 -0.02460 1.91218 A25 1.97701 0.00022 0.00000 0.01404 0.00831 1.98533 A26 1.91977 0.00014 0.00000 -0.00701 -0.00552 1.91425 A27 1.89401 0.00038 0.00000 0.01223 0.01391 1.90792 A28 1.91430 -0.00075 0.00000 -0.02868 -0.02661 1.88769 A29 1.90579 -0.00019 0.00000 0.00626 0.00735 1.91314 A30 1.84835 0.00022 0.00000 0.00308 0.00229 1.85063 D1 1.75529 -0.00029 0.00000 0.07907 0.07930 1.83460 D2 -1.44469 -0.00044 0.00000 0.06497 0.06501 -1.37968 D3 -0.30139 -0.00018 0.00000 0.07824 0.07836 -0.22303 D4 2.78181 -0.00033 0.00000 0.06415 0.06407 2.84588 D5 -2.43952 -0.00040 0.00000 0.08277 0.08257 -2.35695 D6 0.64368 -0.00055 0.00000 0.06868 0.06828 0.71196 D7 0.99522 0.00069 0.00000 0.04341 0.04392 1.03914 D8 3.03356 0.00098 0.00000 0.05152 0.05236 3.08592 D9 -1.07474 0.00031 0.00000 0.01069 0.01174 -1.06300 D10 3.08947 0.00092 0.00000 0.05217 0.05197 3.14144 D11 -1.15538 0.00121 0.00000 0.06028 0.06041 -1.09497 D12 1.01950 0.00054 0.00000 0.01945 0.01979 1.03930 D13 -1.14623 0.00062 0.00000 0.04443 0.04436 -1.10187 D14 0.89211 0.00091 0.00000 0.05253 0.05280 0.94491 D15 3.06699 0.00024 0.00000 0.01171 0.01218 3.07917 D16 -0.01388 0.00008 0.00000 -0.00462 -0.00424 -0.01812 D17 -3.08508 -0.00048 0.00000 -0.02129 -0.02158 -3.10666 D18 -3.09636 0.00024 0.00000 0.00993 0.01059 -3.08576 D19 0.11563 -0.00032 0.00000 -0.00674 -0.00675 0.10888 D20 -2.62854 0.00090 0.00000 -0.14920 -0.14803 -2.77657 D21 1.67540 0.00087 0.00000 -0.15792 -0.15761 1.51778 D22 -0.43738 0.00140 0.00000 -0.13554 -0.13435 -0.57174 D23 0.58198 0.00028 0.00000 -0.16622 -0.16556 0.41642 D24 -1.39727 0.00025 0.00000 -0.17494 -0.17514 -1.57241 D25 2.77313 0.00077 0.00000 -0.15256 -0.15188 2.62125 D26 -0.04316 -0.00111 0.00000 0.20355 0.20399 0.16084 D27 -2.19232 -0.00039 0.00000 0.23612 0.23676 -1.95556 D28 2.07626 -0.00095 0.00000 0.22938 0.22922 2.30548 D29 2.14580 -0.00112 0.00000 0.21480 0.21485 2.36065 D30 -0.00336 -0.00040 0.00000 0.24737 0.24761 0.24425 D31 -2.01796 -0.00095 0.00000 0.24062 0.24007 -1.77789 D32 -2.14669 -0.00059 0.00000 0.22615 0.22691 -1.91978 D33 1.98733 0.00013 0.00000 0.25872 0.25967 2.24701 D34 -0.02727 -0.00043 0.00000 0.25197 0.25213 0.22486 D35 0.77699 0.00016 0.00000 -0.15278 -0.15268 0.62430 D36 2.92916 -0.00007 0.00000 -0.17341 -0.17371 2.75545 D37 -1.33580 -0.00033 0.00000 -0.18218 -0.18168 -1.51748 D38 -1.27593 -0.00026 0.00000 -0.18861 -0.18828 -1.46420 D39 0.87625 -0.00049 0.00000 -0.20924 -0.20931 0.66695 D40 2.89447 -0.00075 0.00000 -0.21801 -0.21727 2.67720 D41 2.96336 -0.00035 0.00000 -0.19077 -0.19079 2.77258 D42 -1.16764 -0.00058 0.00000 -0.21140 -0.21181 -1.37946 D43 0.85058 -0.00084 0.00000 -0.22017 -0.21978 0.63080 Item Value Threshold Converged? Maximum Force 0.001734 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.394027 0.001800 NO RMS Displacement 0.102798 0.001200 NO Predicted change in Energy= 1.389188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.474585 1.332724 1.340822 2 6 0 -0.335563 1.397667 -0.759919 3 6 0 0.129107 0.723132 0.508249 4 1 0 0.424124 1.293102 -1.552034 5 1 0 -0.479502 2.474467 -0.613349 6 6 0 0.030803 -0.606658 0.620771 7 1 0 0.309739 -1.115163 1.542598 8 6 0 -0.405914 -1.455324 -0.549314 9 1 0 -0.781879 -2.424083 -0.201628 10 1 0 0.496721 -1.690760 -1.132681 11 6 0 -1.644382 0.726347 -1.213089 12 1 0 -2.385161 0.841879 -0.411322 13 1 0 -2.051551 1.221539 -2.102824 14 6 0 -1.433584 -0.763815 -1.506215 15 1 0 -2.403983 -1.267144 -1.431332 16 1 0 -1.105253 -0.891900 -2.544773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.252481 0.000000 3 C 1.088180 1.509690 0.000000 4 H 2.893567 1.102499 2.157930 0.000000 5 H 2.456144 1.096221 2.166924 1.758776 0.000000 6 C 2.115802 2.461269 1.338157 2.912879 3.358093 7 H 2.461715 3.468763 2.117035 3.922954 4.261039 8 C 3.481538 2.861618 2.479991 3.041094 3.931002 9 H 4.251053 3.888014 3.352429 4.134670 4.925113 10 H 3.906425 3.220252 2.941881 3.014059 4.309505 11 C 3.373452 1.539169 2.471493 2.171361 2.184619 12 H 3.389556 2.152039 2.679786 3.065438 2.517478 13 H 4.272285 2.186098 3.438222 2.537214 2.501939 14 C 4.017736 2.536653 2.951453 2.772018 3.491984 15 H 4.767632 3.439531 3.760282 3.816755 4.286302 16 H 4.747914 3.003372 3.667821 2.845832 3.931208 6 7 8 9 10 6 C 0.000000 7 H 1.089105 0.000000 8 C 1.509985 2.236954 0.000000 9 H 2.154025 2.438693 1.095778 0.000000 10 H 2.113516 2.742880 1.100226 1.743399 0.000000 11 C 2.818898 3.847539 2.595012 3.419381 3.230045 12 H 3.000060 3.861387 3.035392 3.644310 3.903827 13 H 3.885417 4.932035 3.505297 4.303158 3.989530 14 C 2.587122 3.529573 1.565232 2.209787 2.173668 15 H 3.252008 4.028852 2.192179 2.341346 2.946647 16 H 3.375301 4.331126 2.188236 2.818241 2.280022 11 12 13 14 15 11 C 0.000000 12 H 1.097694 0.000000 13 H 1.096645 1.765394 0.000000 14 C 1.533278 2.163919 2.163205 0.000000 15 H 2.144442 2.342809 2.601664 1.095730 0.000000 16 H 2.163969 3.032453 2.357419 1.096726 1.751359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.199909 1.258067 -0.335763 2 6 0 1.241178 -0.656020 0.364792 3 6 0 1.254322 0.789590 -0.070186 4 1 0 1.096059 -0.728478 1.455294 5 1 0 2.195840 -1.149752 0.149038 6 6 0 0.096795 1.447695 -0.203203 7 1 0 0.072161 2.474740 -0.564756 8 6 0 -1.209939 0.812388 0.207753 9 1 0 -2.050663 1.305572 -0.292929 10 1 0 -1.349746 1.024029 1.278341 11 6 0 0.081309 -1.367069 -0.355036 12 1 0 0.245430 -1.282822 -1.437117 13 1 0 0.066239 -2.436554 -0.112953 14 6 0 -1.269114 -0.739127 0.009637 15 1 0 -1.984369 -0.982762 -0.783884 16 1 0 -1.658169 -1.206784 0.922183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6491655 4.5581692 2.5860492 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2638507951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994301 0.000366 0.002389 0.106581 Ang= 12.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639519182 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000680566 -0.000136679 -0.000061669 2 6 0.000087107 0.001411113 0.000922677 3 6 -0.001184939 -0.001665193 0.000928930 4 1 -0.000515522 0.000748797 -0.000232917 5 1 -0.000071522 -0.000164582 0.000917651 6 6 0.000110229 0.001798214 -0.000390029 7 1 0.000720319 0.000443605 -0.000305229 8 6 0.001030195 -0.000002917 -0.001741407 9 1 -0.001355790 0.000311497 0.000105458 10 1 0.000030513 -0.001433720 -0.000130093 11 6 0.000483590 0.002359452 -0.001753551 12 1 0.000727111 0.000948421 -0.000402882 13 1 -0.000348462 0.000587259 -0.000121562 14 6 -0.001664024 -0.003479769 0.002273488 15 1 0.000151419 -0.001630845 -0.000500513 16 1 0.001119209 -0.000094653 0.000491648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479769 RMS 0.001098116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004519207 RMS 0.000734563 Search for a saddle point. Step number 57 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 54 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00066 0.00524 0.01036 0.01306 0.02068 Eigenvalues --- 0.03024 0.03247 0.04356 0.04800 0.04971 Eigenvalues --- 0.05145 0.05817 0.06250 0.07549 0.08283 Eigenvalues --- 0.08636 0.09195 0.09833 0.10034 0.11746 Eigenvalues --- 0.12036 0.15928 0.16004 0.19219 0.20158 Eigenvalues --- 0.21963 0.23430 0.25067 0.26580 0.36015 Eigenvalues --- 0.36018 0.36179 0.36209 0.36254 0.36296 Eigenvalues --- 0.37231 0.37240 0.37284 0.37309 0.38671 Eigenvalues --- 0.42010 0.503121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D32 D30 D31 1 0.25440 0.25433 0.25270 0.25134 0.25126 D29 D27 D28 D26 D24 1 0.24964 0.23829 0.23821 0.23659 -0.19163 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00275 -0.00025 -0.00136 -0.00066 2 R2 0.05768 0.00033 0.00173 0.00524 3 R3 0.00084 -0.00018 0.00035 0.01036 4 R4 0.00005 -0.00062 -0.00035 0.01306 5 R5 -0.22267 0.00951 0.00009 0.02068 6 R6 -0.04427 -0.00042 -0.00054 0.03024 7 R7 -0.00257 -0.00155 -0.00117 0.03247 8 R8 0.05871 0.00380 0.00189 0.04356 9 R9 -0.00003 -0.00259 -0.00072 0.04800 10 R10 0.00039 -0.00040 0.00050 0.04971 11 R11 -0.23774 0.00285 -0.00085 0.05145 12 R12 0.00546 -0.00232 0.00004 0.05817 13 R13 0.00526 0.00010 0.00118 0.06250 14 R14 -0.02359 0.00839 0.00120 0.07549 15 R15 0.00508 0.00026 -0.00001 0.08283 16 R16 0.00527 -0.00120 -0.00025 0.08636 17 A1 -0.09453 0.00120 0.00089 0.09195 18 A2 -0.04246 0.00642 0.00026 0.09833 19 A3 0.05016 -0.00599 -0.00034 0.10034 20 A4 -0.05398 0.00264 -0.00097 0.11746 21 A5 0.16591 -0.00479 0.00000 0.12036 22 A6 -0.02346 0.00054 -0.00050 0.15928 23 A7 0.00481 0.00718 -0.00057 0.16004 24 A8 0.01880 0.00961 -0.00011 0.19219 25 A9 -0.02383 -0.01747 0.00008 0.20158 26 A10 0.01759 0.01397 -0.00091 0.21963 27 A11 -0.02033 -0.03209 -0.00205 0.23430 28 A12 0.00230 0.01818 0.00467 0.25067 29 A13 -0.04570 0.01534 -0.00081 0.26580 30 A14 -0.08459 -0.00255 0.00022 0.36015 31 A15 0.02963 -0.01050 -0.00019 0.36018 32 A16 -0.06460 0.00652 -0.00011 0.36179 33 A17 0.00827 0.00071 0.00045 0.36209 34 A18 0.15084 -0.00893 0.00007 0.36254 35 A19 0.12828 -0.01076 0.00007 0.36296 36 A20 0.02030 0.00388 -0.00052 0.37231 37 A21 0.02789 0.00243 0.00042 0.37240 38 A22 -0.07431 0.00052 0.00073 0.37284 39 A23 -0.07349 -0.00385 0.00030 0.37309 40 A24 -0.03233 0.00736 -0.00011 0.38671 41 A25 0.02704 -0.00498 0.00127 0.42010 42 A26 0.16245 0.00285 -0.00057 0.50312 43 A27 0.00116 -0.00872 0.000001000.00000 44 A28 0.01039 -0.00029 0.000001000.00000 45 A29 -0.01425 0.00898 0.000001000.00000 46 A30 -0.20323 0.00284 0.000001000.00000 47 D1 -0.28096 0.10198 0.000001000.00000 48 D2 -0.28354 0.09195 0.000001000.00000 49 D3 -0.12610 0.09388 0.000001000.00000 50 D4 -0.12867 0.08385 0.000001000.00000 51 D5 -0.10343 0.09313 0.000001000.00000 52 D6 -0.10601 0.08310 0.000001000.00000 53 D7 0.07655 -0.01268 0.000001000.00000 54 D8 0.07506 -0.01631 0.000001000.00000 55 D9 0.06742 -0.00246 0.000001000.00000 56 D10 0.09022 -0.01768 0.000001000.00000 57 D11 0.08872 -0.02131 0.000001000.00000 58 D12 0.08109 -0.00746 0.000001000.00000 59 D13 0.11104 -0.01704 0.000001000.00000 60 D14 0.10955 -0.02067 0.000001000.00000 61 D15 0.10191 -0.00683 0.000001000.00000 62 D16 0.03686 -0.00612 0.000001000.00000 63 D17 0.04678 -0.00829 0.000001000.00000 64 D18 0.04012 0.00422 0.000001000.00000 65 D19 0.05004 0.00205 0.000001000.00000 66 D20 0.04576 -0.17557 0.000001000.00000 67 D21 0.19111 -0.18958 0.000001000.00000 68 D22 0.04224 -0.17009 0.000001000.00000 69 D23 0.05488 -0.17762 0.000001000.00000 70 D24 0.20023 -0.19163 0.000001000.00000 71 D25 0.05137 -0.17214 0.000001000.00000 72 D26 -0.03958 0.23659 0.000001000.00000 73 D27 -0.19041 0.23829 0.000001000.00000 74 D28 -0.03824 0.23821 0.000001000.00000 75 D29 -0.07099 0.24964 0.000001000.00000 76 D30 -0.22183 0.25134 0.000001000.00000 77 D31 -0.06966 0.25126 0.000001000.00000 78 D32 -0.05740 0.25270 0.000001000.00000 79 D33 -0.20824 0.25440 0.000001000.00000 80 D34 -0.05606 0.25433 0.000001000.00000 81 D35 0.00888 -0.16010 0.000001000.00000 82 D36 0.24199 -0.15997 0.000001000.00000 83 D37 -0.00100 -0.15200 0.000001000.00000 84 D38 -0.12057 -0.14573 0.000001000.00000 85 D39 0.11253 -0.14560 0.000001000.00000 86 D40 -0.13045 -0.13763 0.000001000.00000 87 D41 0.03104 -0.14841 0.000001000.00000 88 D42 0.26414 -0.14827 0.000001000.00000 89 D43 0.02116 -0.14030 0.000001000.00000 RFO step: Lambda0=1.066203090D-03 Lambda=-8.54012701D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08580693 RMS(Int)= 0.00406497 Iteration 2 RMS(Cart)= 0.00502677 RMS(Int)= 0.00120902 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00120900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 0.00009 0.00000 0.00009 0.00009 2.05645 R2 2.85290 0.00037 0.00000 -0.00045 0.00033 2.85323 R3 2.08342 -0.00026 0.00000 -0.00071 -0.00071 2.08271 R4 2.07156 -0.00003 0.00000 -0.00026 -0.00026 2.07130 R5 2.90861 0.00053 0.00000 0.00839 0.00867 2.91728 R6 2.52875 -0.00091 0.00000 -0.00548 -0.00460 2.52415 R7 2.05811 -0.00028 0.00000 -0.00161 -0.00161 2.05650 R8 2.85346 0.00112 0.00000 0.00291 0.00306 2.85652 R9 2.07072 0.00022 0.00000 -0.00129 -0.00129 2.06943 R10 2.07913 0.00041 0.00000 0.00062 0.00062 2.07974 R11 2.95786 -0.00109 0.00000 0.00006 -0.00094 2.95692 R12 2.07434 -0.00068 0.00000 -0.00361 -0.00361 2.07074 R13 2.07236 0.00049 0.00000 0.00147 0.00147 2.07383 R14 2.89747 0.00452 0.00000 0.03189 0.03095 2.92842 R15 2.07063 0.00058 0.00000 0.00174 0.00174 2.07237 R16 2.07251 -0.00012 0.00000 -0.00098 -0.00098 2.07154 A1 1.92737 0.00016 0.00000 0.01039 0.01018 1.93755 A2 1.94657 0.00012 0.00000 -0.00731 -0.00651 1.94006 A3 1.89038 -0.00050 0.00000 0.01015 0.00923 1.89961 A4 1.85428 -0.00007 0.00000 -0.00047 -0.00062 1.85367 A5 1.91031 -0.00020 0.00000 -0.00747 -0.00753 1.90279 A6 1.93493 0.00051 0.00000 -0.00560 -0.00511 1.92982 A7 2.08303 0.00002 0.00000 0.00241 0.00311 2.08614 A8 2.11260 -0.00036 0.00000 0.00033 0.00100 2.11359 A9 2.08522 0.00035 0.00000 -0.00208 -0.00351 2.08171 A10 2.11337 -0.00112 0.00000 0.00196 0.00292 2.11629 A11 2.11135 0.00141 0.00000 -0.01276 -0.01466 2.09669 A12 2.05730 -0.00029 0.00000 0.01100 0.01195 2.06925 A13 1.92863 0.00054 0.00000 0.01157 0.01299 1.94162 A14 1.86906 0.00040 0.00000 0.00650 0.00789 1.87695 A15 1.99909 -0.00054 0.00000 -0.00852 -0.01319 1.98590 A16 1.83438 -0.00009 0.00000 0.00326 0.00259 1.83697 A17 1.93831 -0.00054 0.00000 -0.00791 -0.00609 1.93222 A18 1.88497 0.00031 0.00000 -0.00373 -0.00286 1.88211 A19 1.88904 -0.00085 0.00000 -0.02289 -0.02154 1.86750 A20 1.93654 -0.00014 0.00000 -0.00313 -0.00230 1.93425 A21 1.94258 0.00052 0.00000 0.01953 0.01536 1.95794 A22 1.86974 -0.00010 0.00000 -0.00398 -0.00473 1.86501 A23 1.91209 -0.00023 0.00000 -0.00085 -0.00006 1.91203 A24 1.91218 0.00075 0.00000 0.00998 0.01167 1.92385 A25 1.98533 -0.00017 0.00000 0.00739 0.00135 1.98668 A26 1.91425 -0.00036 0.00000 -0.00454 -0.00295 1.91130 A27 1.90792 -0.00081 0.00000 -0.01847 -0.01648 1.89144 A28 1.88769 0.00094 0.00000 0.00745 0.00935 1.89704 A29 1.91314 0.00042 0.00000 0.00745 0.00919 1.92233 A30 1.85063 0.00000 0.00000 0.00057 -0.00047 1.85017 D1 1.83460 -0.00014 0.00000 0.02899 0.02910 1.86370 D2 -1.37968 0.00010 0.00000 0.03910 0.03911 -1.34057 D3 -0.22303 -0.00022 0.00000 0.02749 0.02746 -0.19556 D4 2.84588 0.00002 0.00000 0.03761 0.03747 2.88336 D5 -2.35695 -0.00060 0.00000 0.03233 0.03183 -2.32512 D6 0.71196 -0.00036 0.00000 0.04244 0.04184 0.75380 D7 1.03914 0.00081 0.00000 0.06046 0.06080 1.09994 D8 3.08592 0.00010 0.00000 0.04012 0.04122 3.12714 D9 -1.06300 0.00133 0.00000 0.06436 0.06559 -0.99741 D10 3.14144 0.00059 0.00000 0.07479 0.07428 -3.06747 D11 -1.09497 -0.00012 0.00000 0.05445 0.05470 -1.04027 D12 1.03930 0.00110 0.00000 0.07869 0.07907 1.11837 D13 -1.10187 0.00068 0.00000 0.06639 0.06606 -1.03581 D14 0.94491 -0.00003 0.00000 0.04604 0.04648 0.99139 D15 3.07917 0.00119 0.00000 0.07029 0.07086 -3.13316 D16 -0.01812 0.00017 0.00000 -0.00109 -0.00104 -0.01916 D17 -3.10666 0.00006 0.00000 -0.00596 -0.00645 -3.11311 D18 -3.08576 -0.00009 0.00000 -0.01146 -0.01130 -3.09707 D19 0.10888 -0.00020 0.00000 -0.01633 -0.01671 0.09217 D20 -2.77657 0.00091 0.00000 -0.09920 -0.09819 -2.87476 D21 1.51778 0.00053 0.00000 -0.11240 -0.11237 1.40541 D22 -0.57174 0.00020 0.00000 -0.10703 -0.10616 -0.67790 D23 0.41642 0.00083 0.00000 -0.10367 -0.10322 0.31321 D24 -1.57241 0.00045 0.00000 -0.11688 -0.11740 -1.68981 D25 2.62125 0.00012 0.00000 -0.11150 -0.11119 2.51006 D26 0.16084 0.00018 0.00000 0.19833 0.19828 0.35911 D27 -1.95556 -0.00066 0.00000 0.18697 0.18744 -1.76812 D28 2.30548 0.00000 0.00000 0.19932 0.19881 2.50429 D29 2.36065 0.00002 0.00000 0.20055 0.20028 2.56093 D30 0.24425 -0.00081 0.00000 0.18919 0.18945 0.43370 D31 -1.77789 -0.00015 0.00000 0.20154 0.20082 -1.57708 D32 -1.91978 -0.00020 0.00000 0.19807 0.19852 -1.72126 D33 2.24701 -0.00104 0.00000 0.18671 0.18768 2.43469 D34 0.22486 -0.00038 0.00000 0.19906 0.19905 0.42391 D35 0.62430 -0.00090 0.00000 -0.18060 -0.18057 0.44373 D36 2.75545 -0.00079 0.00000 -0.17609 -0.17661 2.57884 D37 -1.51748 -0.00005 0.00000 -0.16738 -0.16697 -1.68445 D38 -1.46420 -0.00002 0.00000 -0.16387 -0.16333 -1.62754 D39 0.66695 0.00009 0.00000 -0.15936 -0.15938 0.50757 D40 2.67720 0.00084 0.00000 -0.15066 -0.14974 2.52746 D41 2.77258 -0.00021 0.00000 -0.16438 -0.16440 2.60818 D42 -1.37946 -0.00009 0.00000 -0.15987 -0.16044 -1.53990 D43 0.63080 0.00065 0.00000 -0.15116 -0.15080 0.48000 Item Value Threshold Converged? Maximum Force 0.004519 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.347759 0.001800 NO RMS Displacement 0.085761 0.001200 NO Predicted change in Energy= 4.030142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.399415 1.316197 1.388218 2 6 0 -0.316373 1.388445 -0.748574 3 6 0 0.098403 0.710926 0.535410 4 1 0 0.460372 1.277827 -1.522593 5 1 0 -0.450560 2.466318 -0.601664 6 6 0 0.019938 -0.619351 0.626848 7 1 0 0.271317 -1.137659 1.550135 8 6 0 -0.364883 -1.441637 -0.581752 9 1 0 -0.646678 -2.460341 -0.295281 10 1 0 0.534417 -1.554750 -1.205995 11 6 0 -1.624772 0.742707 -1.252858 12 1 0 -2.391423 0.938103 -0.494692 13 1 0 -1.964404 1.222060 -2.179792 14 6 0 -1.480017 -0.785926 -1.462045 15 1 0 -2.443887 -1.262880 -1.247306 16 1 0 -1.262559 -1.004027 -2.514100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.254651 0.000000 3 C 1.088229 1.509862 0.000000 4 H 2.911703 1.102123 2.165127 0.000000 5 H 2.450483 1.096083 2.162336 1.757958 0.000000 6 C 2.114245 2.456855 1.335723 2.900580 3.354394 7 H 2.462526 3.465637 2.115853 3.913051 4.259107 8 C 3.474274 2.835410 2.469051 2.993612 3.908945 9 H 4.265057 3.889438 3.361864 4.087267 4.940070 10 H 3.871757 3.097656 2.890655 2.851177 4.183824 11 C 3.376611 1.543758 2.483595 2.169547 2.184871 12 H 3.387784 2.138480 2.704062 3.050365 2.472617 13 H 4.281027 2.189081 3.448007 2.512878 2.516026 14 C 4.009387 2.567294 2.953270 2.833347 3.518114 15 H 4.656393 3.435779 3.679298 3.868553 4.277514 16 H 4.834634 3.120300 3.754037 3.026291 4.044756 6 7 8 9 10 6 C 0.000000 7 H 1.088252 0.000000 8 C 1.511607 2.245461 0.000000 9 H 2.164241 2.449033 1.095094 0.000000 10 H 2.121078 2.799899 1.100552 1.744843 0.000000 11 C 2.844919 3.871394 2.609418 3.483265 3.153189 12 H 3.081911 3.947187 3.126916 3.825352 3.909067 13 H 3.899440 4.947633 3.493920 4.341412 3.860448 14 C 2.577030 3.502016 1.564735 2.204417 2.171312 15 H 3.161806 3.900473 2.190245 2.360133 2.992856 16 H 3.414429 4.346106 2.175153 2.724576 2.289881 11 12 13 14 15 11 C 0.000000 12 H 1.095787 0.000000 13 H 1.097422 1.761402 0.000000 14 C 1.549655 2.176857 2.186732 0.000000 15 H 2.166416 2.326694 2.697103 1.096651 0.000000 16 H 2.184722 3.020631 2.357925 1.096210 1.751373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.226634 1.175833 -0.413586 2 6 0 1.220303 -0.679731 0.378648 3 6 0 1.274213 0.749763 -0.104391 4 1 0 1.076136 -0.722790 1.470452 5 1 0 2.161655 -1.202393 0.173515 6 6 0 0.139348 1.445834 -0.212660 7 1 0 0.136033 2.464280 -0.596131 8 6 0 -1.166232 0.846493 0.257664 9 1 0 -2.023069 1.404892 -0.133810 10 1 0 -1.214030 0.971278 1.350073 11 6 0 0.040484 -1.395586 -0.313282 12 1 0 0.254721 -1.400858 -1.387909 13 1 0 -0.019954 -2.444304 0.004324 14 6 0 -1.309728 -0.679510 -0.057171 15 1 0 -1.950890 -0.813284 -0.936751 16 1 0 -1.837564 -1.156236 0.776973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319049 4.5381250 2.5836687 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9343317664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.18D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.001103 0.000856 0.017186 Ang= 1.98 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639168018 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000498476 0.000168685 -0.000287486 2 6 -0.000421528 0.000658135 -0.000760256 3 6 -0.000719147 0.000715715 -0.000397141 4 1 0.000753373 0.000197565 0.000818010 5 1 -0.000415844 -0.000048997 0.000054261 6 6 -0.000381531 -0.002205945 -0.000922367 7 1 0.000465551 0.000094376 0.000144431 8 6 0.000079337 0.002135814 -0.001388179 9 1 -0.001262684 0.000123310 0.000510246 10 1 0.000249025 -0.000630525 -0.000032496 11 6 0.001203494 -0.001235167 0.000107051 12 1 -0.001014050 -0.000343673 -0.000267655 13 1 0.000415081 -0.000318554 0.000168324 14 6 -0.000195943 0.000248157 0.002376906 15 1 0.000460933 -0.000072848 0.000050822 16 1 0.000285458 0.000513952 -0.000174471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002376906 RMS 0.000790252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002018445 RMS 0.000459480 Search for a saddle point. Step number 58 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 46 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00069 0.00477 0.01023 0.01307 0.02063 Eigenvalues --- 0.03030 0.03188 0.04321 0.04764 0.04953 Eigenvalues --- 0.05148 0.05890 0.06180 0.07609 0.08419 Eigenvalues --- 0.08682 0.09200 0.09734 0.10092 0.11677 Eigenvalues --- 0.12100 0.15916 0.16017 0.19351 0.20360 Eigenvalues --- 0.21994 0.23597 0.24960 0.26596 0.36015 Eigenvalues --- 0.36019 0.36179 0.36208 0.36254 0.36294 Eigenvalues --- 0.37230 0.37240 0.37281 0.37309 0.38485 Eigenvalues --- 0.41891 0.503131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D32 D27 D30 1 0.25540 0.25232 0.24750 0.24604 0.24535 D28 D31 D26 D29 D36 1 0.24297 0.24228 0.23814 0.23745 -0.18290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00264 -0.00023 -0.00055 -0.00069 2 R2 0.06173 0.00072 0.00103 0.00477 3 R3 0.00131 -0.00014 0.00058 0.01023 4 R4 0.00043 -0.00056 -0.00005 0.01307 5 R5 -0.23900 0.00708 0.00029 0.02063 6 R6 -0.04525 0.00347 0.00041 0.03030 7 R7 -0.00263 -0.00072 0.00001 0.03188 8 R8 0.06349 0.00095 0.00052 0.04321 9 R9 0.00021 -0.00120 -0.00015 0.04764 10 R10 0.00096 0.00071 0.00009 0.04953 11 R11 -0.25312 -0.01008 0.00035 0.05148 12 R12 0.00581 -0.00074 0.00003 0.05890 13 R13 0.00618 -0.00097 0.00034 0.06180 14 R14 -0.02206 0.00170 -0.00121 0.07609 15 R15 0.00601 -0.00066 -0.00051 0.08419 16 R16 0.00591 -0.00064 0.00012 0.08682 17 A1 -0.09789 -0.01017 0.00028 0.09200 18 A2 -0.04512 0.01069 -0.00005 0.09734 19 A3 0.04937 -0.00470 -0.00128 0.10092 20 A4 -0.05773 0.00301 0.00001 0.11677 21 A5 0.17487 0.00242 -0.00029 0.12100 22 A6 -0.02200 -0.00122 -0.00045 0.15916 23 A7 0.00460 0.00595 0.00014 0.16017 24 A8 0.01899 0.01089 0.00086 0.19351 25 A9 -0.02377 -0.01658 0.00103 0.20360 26 A10 0.01786 0.01399 -0.00054 0.21994 27 A11 -0.02065 -0.03473 0.00103 0.23597 28 A12 0.00237 0.02095 -0.00102 0.24960 29 A13 -0.04546 0.01404 -0.00210 0.26596 30 A14 -0.08955 0.00266 -0.00006 0.36015 31 A15 0.03077 -0.02174 0.00015 0.36019 32 A16 -0.06757 0.00928 -0.00001 0.36179 33 A17 0.00698 -0.00297 0.00025 0.36208 34 A18 0.16143 0.00098 0.00016 0.36254 35 A19 0.13396 0.00022 0.00018 0.36294 36 A20 0.02478 -0.00033 0.00034 0.37230 37 A21 0.02717 0.00183 -0.00036 0.37240 38 A22 -0.07901 -0.00156 -0.00047 0.37281 39 A23 -0.07614 -0.00770 -0.00030 0.37309 40 A24 -0.03319 0.00698 -0.00025 0.38485 41 A25 0.02832 -0.00973 -0.00119 0.41891 42 A26 0.16806 0.00166 0.00132 0.50313 43 A27 0.00612 -0.00268 0.000001000.00000 44 A28 0.00163 -0.00185 0.000001000.00000 45 A29 -0.01858 0.01044 0.000001000.00000 46 A30 -0.20133 0.00308 0.000001000.00000 47 D1 -0.28570 0.07673 0.000001000.00000 48 D2 -0.28805 0.08162 0.000001000.00000 49 D3 -0.12181 0.07266 0.000001000.00000 50 D4 -0.12415 0.07754 0.000001000.00000 51 D5 -0.09828 0.07045 0.000001000.00000 52 D6 -0.10063 0.07533 0.000001000.00000 53 D7 0.07079 0.01607 0.000001000.00000 54 D8 0.06649 0.01415 0.000001000.00000 55 D9 0.06148 0.02433 0.000001000.00000 56 D10 0.08780 0.00226 0.000001000.00000 57 D11 0.08350 0.00034 0.000001000.00000 58 D12 0.07849 0.01052 0.000001000.00000 59 D13 0.10852 0.00663 0.000001000.00000 60 D14 0.10421 0.00471 0.000001000.00000 61 D15 0.09920 0.01489 0.000001000.00000 62 D16 0.03342 -0.00137 0.000001000.00000 63 D17 0.04370 -0.00718 0.000001000.00000 64 D18 0.03638 -0.00613 0.000001000.00000 65 D19 0.04665 -0.01194 0.000001000.00000 66 D20 0.03920 -0.14131 0.000001000.00000 67 D21 0.19536 -0.16134 0.000001000.00000 68 D22 0.03570 -0.15111 0.000001000.00000 69 D23 0.04875 -0.14683 0.000001000.00000 70 D24 0.20492 -0.16686 0.000001000.00000 71 D25 0.04526 -0.15663 0.000001000.00000 72 D26 -0.02770 0.23814 0.000001000.00000 73 D27 -0.17385 0.24604 0.000001000.00000 74 D28 -0.02781 0.24297 0.000001000.00000 75 D29 -0.05896 0.23745 0.000001000.00000 76 D30 -0.20511 0.24535 0.000001000.00000 77 D31 -0.05907 0.24228 0.000001000.00000 78 D32 -0.04485 0.24750 0.000001000.00000 79 D33 -0.19100 0.25540 0.000001000.00000 80 D34 -0.04496 0.25232 0.000001000.00000 81 D35 0.00031 -0.17707 0.000001000.00000 82 D36 0.23713 -0.18290 0.000001000.00000 83 D37 -0.01377 -0.17450 0.000001000.00000 84 D38 -0.13391 -0.17341 0.000001000.00000 85 D39 0.10291 -0.17925 0.000001000.00000 86 D40 -0.14799 -0.17085 0.000001000.00000 87 D41 0.02745 -0.17101 0.000001000.00000 88 D42 0.26427 -0.17685 0.000001000.00000 89 D43 0.01337 -0.16845 0.000001000.00000 RFO step: Lambda0=3.051303171D-04 Lambda=-3.46096873D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05957946 RMS(Int)= 0.00204736 Iteration 2 RMS(Cart)= 0.00243606 RMS(Int)= 0.00053560 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00053560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05645 0.00001 0.00000 -0.00010 -0.00010 2.05636 R2 2.85323 -0.00041 0.00000 -0.00107 -0.00078 2.85245 R3 2.08271 -0.00007 0.00000 0.00008 0.00008 2.08279 R4 2.07130 0.00001 0.00000 -0.00017 -0.00017 2.07112 R5 2.91728 -0.00013 0.00000 -0.00070 -0.00048 2.91680 R6 2.52415 0.00127 0.00000 0.00397 0.00431 2.52847 R7 2.05650 0.00018 0.00000 0.00054 0.00054 2.05703 R8 2.85652 -0.00109 0.00000 -0.00257 -0.00250 2.85402 R9 2.06943 0.00034 0.00000 0.00077 0.00077 2.07020 R10 2.07974 0.00029 0.00000 0.00149 0.00149 2.08123 R11 2.95692 -0.00202 0.00000 -0.01490 -0.01538 2.94154 R12 2.07074 0.00046 0.00000 0.00117 0.00117 2.07191 R13 2.07383 -0.00041 0.00000 -0.00144 -0.00144 2.07239 R14 2.92842 -0.00159 0.00000 -0.00243 -0.00282 2.92561 R15 2.07237 -0.00036 0.00000 -0.00121 -0.00121 2.07117 R16 2.07154 0.00012 0.00000 0.00020 0.00020 2.07174 A1 1.93755 -0.00062 0.00000 -0.01452 -0.01448 1.92307 A2 1.94006 0.00045 0.00000 0.00580 0.00614 1.94619 A3 1.89961 -0.00059 0.00000 0.00375 0.00315 1.90276 A4 1.85367 -0.00008 0.00000 0.00140 0.00133 1.85500 A5 1.90279 0.00081 0.00000 0.00920 0.00928 1.91207 A6 1.92982 0.00006 0.00000 -0.00577 -0.00549 1.92433 A7 2.08614 -0.00021 0.00000 -0.00020 -0.00001 2.08613 A8 2.11359 0.00021 0.00000 0.00474 0.00493 2.11852 A9 2.08171 0.00001 0.00000 -0.00314 -0.00381 2.07790 A10 2.11629 -0.00014 0.00000 0.00385 0.00423 2.12052 A11 2.09669 -0.00018 0.00000 -0.01402 -0.01473 2.08195 A12 2.06925 0.00033 0.00000 0.01025 0.01060 2.07985 A13 1.94162 0.00001 0.00000 0.00096 0.00130 1.94292 A14 1.87695 0.00012 0.00000 0.00639 0.00707 1.88402 A15 1.98590 -0.00003 0.00000 -0.01106 -0.01301 1.97289 A16 1.83697 0.00020 0.00000 0.00679 0.00657 1.84354 A17 1.93222 -0.00047 0.00000 -0.01103 -0.01021 1.92201 A18 1.88211 0.00022 0.00000 0.01045 0.01066 1.89278 A19 1.86750 0.00051 0.00000 0.01044 0.01107 1.87856 A20 1.93425 -0.00021 0.00000 -0.00907 -0.00852 1.92573 A21 1.95794 0.00038 0.00000 0.00988 0.00797 1.96591 A22 1.86501 0.00001 0.00000 -0.00360 -0.00388 1.86113 A23 1.91203 -0.00057 0.00000 -0.00660 -0.00631 1.90572 A24 1.92385 -0.00014 0.00000 -0.00142 -0.00068 1.92317 A25 1.98668 0.00063 0.00000 0.00477 0.00205 1.98873 A26 1.91130 -0.00019 0.00000 -0.00645 -0.00572 1.90558 A27 1.89144 -0.00023 0.00000 0.00260 0.00348 1.89491 A28 1.89704 -0.00005 0.00000 -0.00628 -0.00538 1.89166 A29 1.92233 -0.00042 0.00000 0.00328 0.00397 1.92631 A30 1.85017 0.00024 0.00000 0.00187 0.00148 1.85164 D1 1.86370 -0.00059 0.00000 0.00053 0.00070 1.86440 D2 -1.34057 -0.00056 0.00000 0.02572 0.02565 -1.31492 D3 -0.19556 -0.00038 0.00000 0.00439 0.00444 -0.19112 D4 2.88336 -0.00035 0.00000 0.02958 0.02939 2.91275 D5 -2.32512 -0.00034 0.00000 0.00536 0.00523 -2.31989 D6 0.75380 -0.00031 0.00000 0.03055 0.03017 0.78398 D7 1.09994 0.00023 0.00000 0.05256 0.05268 1.15263 D8 3.12714 0.00043 0.00000 0.04948 0.04985 -3.10620 D9 -0.99741 0.00037 0.00000 0.04808 0.04840 -0.94901 D10 -3.06747 -0.00039 0.00000 0.04273 0.04257 -3.02490 D11 -1.04027 -0.00020 0.00000 0.03964 0.03973 -1.00054 D12 1.11837 -0.00025 0.00000 0.03824 0.03828 1.15665 D13 -1.03581 0.00002 0.00000 0.04656 0.04649 -0.98931 D14 0.99139 0.00022 0.00000 0.04347 0.04366 1.03505 D15 -3.13316 0.00016 0.00000 0.04207 0.04221 -3.09095 D16 -0.01916 -0.00001 0.00000 0.00326 0.00345 -0.01571 D17 -3.11311 -0.00031 0.00000 0.00084 0.00074 -3.11237 D18 -3.09707 -0.00002 0.00000 -0.02215 -0.02179 -3.11885 D19 0.09217 -0.00032 0.00000 -0.02457 -0.02450 0.06767 D20 -2.87476 0.00082 0.00000 -0.03394 -0.03338 -2.90813 D21 1.40541 0.00052 0.00000 -0.04623 -0.04606 1.35935 D22 -0.67790 0.00017 0.00000 -0.05692 -0.05621 -0.73411 D23 0.31321 0.00055 0.00000 -0.03614 -0.03587 0.27734 D24 -1.68981 0.00024 0.00000 -0.04843 -0.04855 -1.73836 D25 2.51006 -0.00010 0.00000 -0.05912 -0.05870 2.45136 D26 0.35911 0.00024 0.00000 0.13002 0.13001 0.48912 D27 -1.76812 0.00001 0.00000 0.13962 0.13976 -1.62837 D28 2.50429 -0.00004 0.00000 0.13942 0.13916 2.64345 D29 2.56093 -0.00016 0.00000 0.11350 0.11356 2.67449 D30 0.43370 -0.00038 0.00000 0.12311 0.12331 0.55700 D31 -1.57708 -0.00044 0.00000 0.12291 0.12271 -1.45437 D32 -1.72126 -0.00005 0.00000 0.12166 0.12195 -1.59931 D33 2.43469 -0.00027 0.00000 0.13126 0.13169 2.56638 D34 0.42391 -0.00033 0.00000 0.13106 0.13110 0.55501 D35 0.44373 -0.00006 0.00000 -0.12202 -0.12199 0.32174 D36 2.57884 0.00008 0.00000 -0.13171 -0.13189 2.44694 D37 -1.68445 0.00011 0.00000 -0.13123 -0.13101 -1.81546 D38 -1.62754 -0.00057 0.00000 -0.13691 -0.13668 -1.76422 D39 0.50757 -0.00043 0.00000 -0.14660 -0.14658 0.36099 D40 2.52746 -0.00040 0.00000 -0.14612 -0.14569 2.38177 D41 2.60818 -0.00016 0.00000 -0.12773 -0.12783 2.48035 D42 -1.53990 -0.00002 0.00000 -0.13743 -0.13773 -1.67763 D43 0.48000 0.00001 0.00000 -0.13695 -0.13684 0.34315 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.266520 0.001800 NO RMS Displacement 0.059592 0.001200 NO Predicted change in Energy= 2.745952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.350927 1.305346 1.414829 2 6 0 -0.310530 1.382551 -0.738787 3 6 0 0.071799 0.702137 0.553229 4 1 0 0.493972 1.265175 -1.482943 5 1 0 -0.445880 2.461276 -0.600109 6 6 0 0.017356 -0.632808 0.625473 7 1 0 0.264032 -1.163202 1.543484 8 6 0 -0.338677 -1.425639 -0.609687 9 1 0 -0.576166 -2.465694 -0.360676 10 1 0 0.554192 -1.471024 -1.252866 11 6 0 -1.609357 0.745892 -1.277407 12 1 0 -2.413707 0.984439 -0.571559 13 1 0 -1.887648 1.200479 -2.235826 14 6 0 -1.502249 -0.791372 -1.426265 15 1 0 -2.451262 -1.236595 -1.106270 16 1 0 -1.378496 -1.064949 -2.480661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.254228 0.000000 3 C 1.088177 1.509451 0.000000 4 H 2.901578 1.102165 2.154353 0.000000 5 H 2.455820 1.095992 2.166276 1.758799 0.000000 6 C 2.119149 2.455684 1.338006 2.876616 3.360059 7 H 2.473425 3.466949 2.120624 3.887048 4.270340 8 C 3.468789 2.811297 2.459328 2.948959 3.888405 9 H 4.269973 3.875890 3.360095 4.040305 4.934505 10 H 3.855663 3.025708 2.866585 2.746515 4.109649 11 C 3.376957 1.543502 2.485845 2.176211 2.180586 12 H 3.419345 2.147048 2.742733 3.060070 2.460530 13 H 4.283631 2.182104 3.444794 2.498627 2.518705 14 C 3.987769 2.572696 2.937106 2.866618 3.518262 15 H 4.546390 3.402603 3.588656 3.882672 4.236981 16 H 4.876889 3.188250 3.798741 3.151358 4.103720 6 7 8 9 10 6 C 0.000000 7 H 1.088536 0.000000 8 C 1.510285 2.251283 0.000000 9 H 2.164308 2.455248 1.095501 0.000000 10 H 2.125783 2.828165 1.101342 1.750166 0.000000 11 C 2.857964 3.887370 2.603080 3.496021 3.097783 12 H 3.155700 4.031879 3.180516 3.914645 3.911765 13 H 3.895768 4.949737 3.455450 4.321689 3.750429 14 C 2.558118 3.475257 1.556597 2.190083 2.172773 15 H 3.075315 3.794654 2.178382 2.362748 3.018145 16 H 3.432669 4.347561 2.170683 2.664611 2.325438 11 12 13 14 15 11 C 0.000000 12 H 1.096406 0.000000 13 H 1.096659 1.758748 0.000000 14 C 1.548164 2.171355 2.184351 0.000000 15 H 2.160636 2.284802 2.744610 1.096013 0.000000 16 H 2.186381 2.986021 2.334811 1.096316 1.751924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.215247 1.169209 -0.462399 2 6 0 1.220446 -0.669118 0.381682 3 6 0 1.267071 0.749217 -0.132706 4 1 0 1.088435 -0.672644 1.475907 5 1 0 2.158925 -1.199439 0.183657 6 6 0 0.129401 1.448798 -0.213666 7 1 0 0.114033 2.466998 -0.598300 8 6 0 -1.153680 0.833888 0.292841 9 1 0 -2.027684 1.402521 -0.043159 10 1 0 -1.155369 0.908997 1.391617 11 6 0 0.039105 -1.406884 -0.283550 12 1 0 0.260347 -1.490699 -1.354126 13 1 0 -0.036890 -2.430564 0.102410 14 6 0 -1.307004 -0.664845 -0.098675 15 1 0 -1.872597 -0.736472 -1.034741 16 1 0 -1.916481 -1.164247 0.663588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6382740 4.5524840 2.5988967 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2222504302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000663 -0.000198 -0.000128 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639109917 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000215507 -0.000053839 0.000058980 2 6 -0.000467494 0.000389081 0.000784119 3 6 0.000164254 -0.000919240 0.000642739 4 1 -0.000329572 0.000193574 -0.000081962 5 1 0.000032952 -0.000070065 0.000328678 6 6 0.000326086 0.001014224 -0.000926716 7 1 -0.000007282 0.000262491 -0.000090352 8 6 0.000132545 0.000160870 0.000385379 9 1 -0.000286435 -0.000061201 0.000185551 10 1 -0.000271612 -0.000392029 -0.000173830 11 6 0.000457055 0.000368634 -0.001256785 12 1 0.000378419 0.000523067 -0.000018481 13 1 -0.000006944 0.000205753 -0.000099243 14 6 -0.001013943 -0.000847813 0.000476040 15 1 0.000312395 -0.000845636 -0.000127366 16 1 0.000364068 0.000072130 -0.000086751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256785 RMS 0.000469300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001409348 RMS 0.000302446 Search for a saddle point. Step number 59 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 46 47 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00021 0.00346 0.01038 0.01306 0.02063 Eigenvalues --- 0.03052 0.03173 0.04298 0.04762 0.04938 Eigenvalues --- 0.05148 0.05919 0.06140 0.07653 0.08432 Eigenvalues --- 0.08720 0.09234 0.09677 0.10098 0.11563 Eigenvalues --- 0.12134 0.15912 0.16038 0.19338 0.20408 Eigenvalues --- 0.22028 0.23705 0.24922 0.26622 0.36016 Eigenvalues --- 0.36019 0.36179 0.36208 0.36254 0.36294 Eigenvalues --- 0.37230 0.37241 0.37281 0.37309 0.38338 Eigenvalues --- 0.41847 0.503021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D28 D33 D32 D27 1 0.23436 0.23153 0.23118 0.23095 0.22835 D26 D31 D30 D29 D36 1 0.22812 0.22757 0.22439 0.22416 -0.21635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00260 0.00004 -0.00022 -0.00021 2 R2 0.06431 0.00016 0.00085 0.00346 3 R3 0.00161 -0.00097 0.00003 0.01038 4 R4 0.00063 -0.00043 0.00036 0.01306 5 R5 -0.24846 0.00813 0.00010 0.02063 6 R6 -0.04478 -0.00094 -0.00011 0.03052 7 R7 -0.00251 -0.00123 0.00039 0.03173 8 R8 0.06525 -0.00144 0.00075 0.04298 9 R9 0.00051 -0.00028 -0.00033 0.04762 10 R10 0.00141 0.00026 0.00019 0.04938 11 R11 -0.26390 -0.01070 -0.00064 0.05148 12 R12 0.00636 -0.00122 0.00003 0.05919 13 R13 0.00642 -0.00019 0.00055 0.06140 14 R14 -0.02357 0.01400 0.00051 0.07653 15 R15 0.00626 -0.00054 0.00056 0.08432 16 R16 0.00633 -0.00001 -0.00011 0.08720 17 A1 -0.10203 -0.00778 0.00046 0.09234 18 A2 -0.04545 0.00458 0.00006 0.09677 19 A3 0.04878 0.00948 0.00054 0.10098 20 A4 -0.06036 0.00073 0.00010 0.11563 21 A5 0.18268 -0.00450 -0.00012 0.12134 22 A6 -0.02194 -0.00307 -0.00020 0.15912 23 A7 0.00419 0.00544 -0.00018 0.16038 24 A8 0.01925 0.00696 -0.00016 0.19338 25 A9 -0.02344 -0.01198 -0.00095 0.20408 26 A10 0.01833 0.00661 0.00042 0.22028 27 A11 -0.02175 -0.02331 -0.00059 0.23705 28 A12 0.00301 0.01750 0.00146 0.24922 29 A13 -0.04563 0.01236 -0.00030 0.26622 30 A14 -0.09222 0.01084 0.00016 0.36016 31 A15 0.03018 -0.02413 -0.00015 0.36019 32 A16 -0.06851 0.00787 -0.00016 0.36179 33 A17 0.00528 -0.00282 -0.00004 0.36208 34 A18 0.16868 -0.00193 0.00006 0.36254 35 A19 0.13952 -0.00857 0.00014 0.36294 36 A20 0.02657 -0.00587 -0.00010 0.37230 37 A21 0.02688 0.00835 0.00019 0.37241 38 A22 -0.08287 -0.00339 0.00003 0.37281 39 A23 -0.07949 -0.00213 0.00013 0.37309 40 A24 -0.03439 0.01050 0.00022 0.38338 41 A25 0.03003 -0.01373 0.00002 0.41847 42 A26 0.17120 -0.00428 -0.00075 0.50302 43 A27 0.00939 -0.00429 0.000001000.00000 44 A28 -0.00318 0.00949 0.000001000.00000 45 A29 -0.02089 0.01249 0.000001000.00000 46 A30 -0.20156 0.00121 0.000001000.00000 47 D1 -0.28946 0.03891 0.000001000.00000 48 D2 -0.28917 0.05161 0.000001000.00000 49 D3 -0.12097 0.04012 0.000001000.00000 50 D4 -0.12068 0.05282 0.000001000.00000 51 D5 -0.09689 0.03455 0.000001000.00000 52 D6 -0.09660 0.04726 0.000001000.00000 53 D7 0.07152 0.07476 0.000001000.00000 54 D8 0.06601 0.06272 0.000001000.00000 55 D9 0.06049 0.07803 0.000001000.00000 56 D10 0.08831 0.06834 0.000001000.00000 57 D11 0.08280 0.05630 0.000001000.00000 58 D12 0.07728 0.07161 0.000001000.00000 59 D13 0.11017 0.06478 0.000001000.00000 60 D14 0.10466 0.05274 0.000001000.00000 61 D15 0.09914 0.06805 0.000001000.00000 62 D16 0.03232 0.00916 0.000001000.00000 63 D17 0.04294 -0.01242 0.000001000.00000 64 D18 0.03238 -0.00375 0.000001000.00000 65 D19 0.04300 -0.02532 0.000001000.00000 66 D20 0.03669 -0.10204 0.000001000.00000 67 D21 0.19815 -0.12460 0.000001000.00000 68 D22 0.03102 -0.11460 0.000001000.00000 69 D23 0.04664 -0.12285 0.000001000.00000 70 D24 0.20810 -0.14542 0.000001000.00000 71 D25 0.04097 -0.13541 0.000001000.00000 72 D26 -0.01639 0.22812 0.000001000.00000 73 D27 -0.15790 0.22835 0.000001000.00000 74 D28 -0.01551 0.23153 0.000001000.00000 75 D29 -0.04991 0.22416 0.000001000.00000 76 D30 -0.19141 0.22439 0.000001000.00000 77 D31 -0.04902 0.22757 0.000001000.00000 78 D32 -0.03421 0.23095 0.000001000.00000 79 D33 -0.17572 0.23118 0.000001000.00000 80 D34 -0.03333 0.23436 0.000001000.00000 81 D35 -0.01025 -0.20864 0.000001000.00000 82 D36 0.22671 -0.21635 0.000001000.00000 83 D37 -0.02833 -0.20261 0.000001000.00000 84 D38 -0.14888 -0.20174 0.000001000.00000 85 D39 0.08808 -0.20946 0.000001000.00000 86 D40 -0.16696 -0.19571 0.000001000.00000 87 D41 0.01800 -0.20243 0.000001000.00000 88 D42 0.25496 -0.21015 0.000001000.00000 89 D43 -0.00008 -0.19640 0.000001000.00000 RFO step: Lambda0=1.402155076D-04 Lambda=-2.68946035D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06689318 RMS(Int)= 0.00254333 Iteration 2 RMS(Cart)= 0.00311860 RMS(Int)= 0.00072657 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00072656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 0.00007 0.00000 0.00035 0.00035 2.05671 R2 2.85245 0.00019 0.00000 -0.00130 -0.00094 2.85151 R3 2.08279 -0.00021 0.00000 -0.00116 -0.00116 2.08163 R4 2.07112 -0.00003 0.00000 -0.00001 -0.00001 2.07112 R5 2.91680 0.00018 0.00000 0.00435 0.00416 2.92095 R6 2.52847 -0.00087 0.00000 -0.00440 -0.00370 2.52476 R7 2.05703 -0.00021 0.00000 -0.00105 -0.00105 2.05599 R8 2.85402 0.00001 0.00000 -0.00257 -0.00225 2.85178 R9 2.07020 0.00016 0.00000 0.00061 0.00061 2.07080 R10 2.08123 -0.00010 0.00000 -0.00018 -0.00018 2.08105 R11 2.94154 -0.00010 0.00000 -0.00603 -0.00638 2.93516 R12 2.07191 -0.00017 0.00000 -0.00114 -0.00114 2.07076 R13 2.07239 0.00017 0.00000 0.00046 0.00046 2.07284 R14 2.92561 0.00141 0.00000 0.01944 0.01874 2.94435 R15 2.07117 0.00004 0.00000 -0.00025 -0.00025 2.07091 R16 2.07174 0.00011 0.00000 0.00047 0.00047 2.07221 A1 1.92307 -0.00005 0.00000 -0.00086 -0.00067 1.92239 A2 1.94619 -0.00011 0.00000 -0.00540 -0.00482 1.94138 A3 1.90276 0.00028 0.00000 0.02020 0.01896 1.92172 A4 1.85500 0.00005 0.00000 -0.00204 -0.00225 1.85275 A5 1.91207 -0.00036 0.00000 -0.00693 -0.00690 1.90517 A6 1.92433 0.00017 0.00000 -0.00587 -0.00527 1.91906 A7 2.08613 0.00024 0.00000 0.00100 0.00129 2.08742 A8 2.11852 0.00002 0.00000 -0.00036 -0.00008 2.11845 A9 2.07790 -0.00025 0.00000 -0.00004 -0.00076 2.07714 A10 2.12052 -0.00055 0.00000 -0.00342 -0.00314 2.11738 A11 2.08195 0.00072 0.00000 -0.00168 -0.00241 2.07954 A12 2.07985 -0.00017 0.00000 0.00589 0.00617 2.08602 A13 1.94292 0.00007 0.00000 0.00370 0.00434 1.94726 A14 1.88402 0.00002 0.00000 0.01227 0.01283 1.89685 A15 1.97289 0.00022 0.00000 -0.01037 -0.01251 1.96038 A16 1.84354 0.00002 0.00000 0.00289 0.00256 1.84610 A17 1.92201 -0.00014 0.00000 -0.00476 -0.00393 1.91808 A18 1.89278 -0.00021 0.00000 -0.00256 -0.00215 1.89062 A19 1.87856 -0.00056 0.00000 -0.01189 -0.01094 1.86762 A20 1.92573 0.00003 0.00000 -0.01099 -0.01015 1.91558 A21 1.96591 0.00015 0.00000 0.01649 0.01328 1.97919 A22 1.86113 -0.00001 0.00000 -0.00387 -0.00448 1.85666 A23 1.90572 0.00011 0.00000 0.00345 0.00420 1.90992 A24 1.92317 0.00026 0.00000 0.00545 0.00667 1.92984 A25 1.98873 -0.00048 0.00000 -0.00271 -0.00618 1.98255 A26 1.90558 -0.00019 0.00000 -0.00990 -0.00891 1.89667 A27 1.89491 -0.00008 0.00000 -0.00488 -0.00371 1.89121 A28 1.89166 0.00059 0.00000 0.01210 0.01306 1.90472 A29 1.92631 0.00025 0.00000 0.00641 0.00746 1.93376 A30 1.85164 -0.00008 0.00000 -0.00109 -0.00172 1.84993 D1 1.86440 -0.00003 0.00000 -0.01954 -0.01943 1.84497 D2 -1.31492 0.00002 0.00000 -0.00177 -0.00183 -1.31674 D3 -0.19112 0.00001 0.00000 -0.01310 -0.01323 -0.20435 D4 2.91275 0.00006 0.00000 0.00467 0.00437 2.91711 D5 -2.31989 -0.00032 0.00000 -0.01592 -0.01636 -2.33625 D6 0.78398 -0.00028 0.00000 0.00185 0.00124 0.78522 D7 1.15263 0.00038 0.00000 0.10298 0.10305 1.25568 D8 -3.10620 0.00007 0.00000 0.08575 0.08642 -3.01978 D9 -0.94901 0.00053 0.00000 0.09654 0.09709 -0.85192 D10 -3.02490 0.00027 0.00000 0.11016 0.10970 -2.91520 D11 -1.00054 -0.00004 0.00000 0.09293 0.09307 -0.90747 D12 1.15665 0.00042 0.00000 0.10372 0.10374 1.26039 D13 -0.98931 0.00022 0.00000 0.10017 0.09995 -0.88937 D14 1.03505 -0.00009 0.00000 0.08294 0.08332 1.11836 D15 -3.09095 0.00038 0.00000 0.09373 0.09398 -2.99697 D16 -0.01571 0.00005 0.00000 0.01257 0.01248 -0.00324 D17 -3.11237 -0.00004 0.00000 -0.00818 -0.00855 -3.12092 D18 -3.11885 0.00000 0.00000 -0.00557 -0.00548 -3.12433 D19 0.06767 -0.00009 0.00000 -0.02632 -0.02650 0.04117 D20 -2.90813 0.00011 0.00000 -0.02655 -0.02601 -2.93414 D21 1.35935 0.00004 0.00000 -0.03924 -0.03920 1.32016 D22 -0.73411 0.00015 0.00000 -0.03793 -0.03735 -0.77146 D23 0.27734 0.00003 0.00000 -0.04657 -0.04641 0.23093 D24 -1.73836 -0.00004 0.00000 -0.05926 -0.05960 -1.79796 D25 2.45136 0.00007 0.00000 -0.05795 -0.05776 2.39361 D26 0.48912 -0.00018 0.00000 0.12885 0.12861 0.61774 D27 -1.62837 -0.00048 0.00000 0.12235 0.12249 -1.50587 D28 2.64345 -0.00024 0.00000 0.13159 0.13120 2.77465 D29 2.67449 -0.00003 0.00000 0.12226 0.12207 2.79656 D30 0.55700 -0.00033 0.00000 0.11576 0.11594 0.67295 D31 -1.45437 -0.00009 0.00000 0.12500 0.12466 -1.32971 D32 -1.59931 -0.00020 0.00000 0.12169 0.12181 -1.47750 D33 2.56638 -0.00050 0.00000 0.11520 0.11569 2.68207 D34 0.55501 -0.00026 0.00000 0.12444 0.12440 0.67941 D35 0.32174 -0.00043 0.00000 -0.15611 -0.15603 0.16571 D36 2.44694 -0.00055 0.00000 -0.16179 -0.16211 2.28484 D37 -1.81546 -0.00017 0.00000 -0.15264 -0.15236 -1.96782 D38 -1.76422 0.00011 0.00000 -0.15400 -0.15362 -1.91784 D39 0.36099 -0.00001 0.00000 -0.15967 -0.15970 0.20128 D40 2.38177 0.00037 0.00000 -0.15053 -0.14996 2.23181 D41 2.48035 -0.00009 0.00000 -0.15447 -0.15455 2.32580 D42 -1.67763 -0.00021 0.00000 -0.16015 -0.16063 -1.83826 D43 0.34315 0.00017 0.00000 -0.15100 -0.15088 0.19227 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.271523 0.001800 NO RMS Displacement 0.066787 0.001200 NO Predicted change in Energy=-3.801594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.319050 1.281460 1.444444 2 6 0 -0.313217 1.384831 -0.717366 3 6 0 0.055154 0.689442 0.570141 4 1 0 0.510195 1.298846 -1.444014 5 1 0 -0.468817 2.458008 -0.558407 6 6 0 0.027020 -0.645501 0.616588 7 1 0 0.270043 -1.184820 1.529703 8 6 0 -0.319546 -1.417339 -0.633021 9 1 0 -0.511498 -2.473715 -0.413814 10 1 0 0.550533 -1.404954 -1.307967 11 6 0 -1.588217 0.750235 -1.318076 12 1 0 -2.427899 1.056510 -0.684113 13 1 0 -1.780279 1.173553 -2.311608 14 6 0 -1.531501 -0.805272 -1.387360 15 1 0 -2.453736 -1.217586 -0.962586 16 1 0 -1.498978 -1.147689 -2.428584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.254744 0.000000 3 C 1.088362 1.508952 0.000000 4 H 2.894828 1.101552 2.152964 0.000000 5 H 2.452837 1.095987 2.162404 1.756821 0.000000 6 C 2.117499 2.453047 1.336047 2.874026 3.355329 7 H 2.468240 3.463036 2.116553 3.881915 4.263369 8 C 3.465138 2.803446 2.454898 2.953615 3.878938 9 H 4.271331 3.875543 3.360777 4.041953 4.934026 10 H 3.853073 2.979560 2.856428 2.707522 4.064898 11 C 3.398733 1.545701 2.503942 2.172595 2.178680 12 H 3.482397 2.140277 2.805966 3.044433 2.412054 13 H 4.304272 2.176814 3.450747 2.452486 2.538400 14 C 3.974683 2.594159 2.929753 2.932413 3.530645 15 H 4.441550 3.378540 3.504360 3.917791 4.196815 16 H 4.919994 3.278407 3.844831 3.315371 4.190447 6 7 8 9 10 6 C 0.000000 7 H 1.087982 0.000000 8 C 1.509094 2.253677 0.000000 9 H 2.166586 2.459536 1.095823 0.000000 10 H 2.134186 2.859984 1.101246 1.752047 0.000000 11 C 2.880971 3.912469 2.603306 3.517224 3.036313 12 H 3.258112 4.147703 3.250799 4.025934 3.913957 13 H 3.892251 4.951911 3.415277 4.302789 3.617829 14 C 2.543683 3.449475 1.553219 2.184468 2.168131 15 H 2.995867 3.692093 2.168705 2.377246 3.029856 16 H 3.442954 4.335765 2.165137 2.606293 2.349993 11 12 13 14 15 11 C 0.000000 12 H 1.095801 0.000000 13 H 1.096902 1.755520 0.000000 14 C 1.558081 2.182731 2.198152 0.000000 15 H 2.178948 2.291228 2.826827 1.095880 0.000000 16 H 2.200751 2.960501 2.341149 1.096565 1.750885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.083520 1.374225 -0.504978 2 6 0 1.285875 -0.545754 0.367555 3 6 0 1.186655 0.866050 -0.155802 4 1 0 1.193257 -0.550842 1.465194 5 1 0 2.264434 -0.984804 0.142063 6 6 0 -0.010439 1.457582 -0.201350 7 1 0 -0.127455 2.468371 -0.586474 8 6 0 -1.216824 0.716645 0.321156 9 1 0 -2.150170 1.216362 0.038356 10 1 0 -1.190694 0.731961 1.421985 11 6 0 0.163731 -1.417856 -0.240247 12 1 0 0.419938 -1.581896 -1.292971 13 1 0 0.163366 -2.406154 0.235630 14 6 0 -1.247524 -0.764327 -0.146034 15 1 0 -1.731921 -0.812504 -1.127864 16 1 0 -1.893120 -1.328759 0.537397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6262508 4.5485882 2.5929779 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0607757648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998965 0.000192 -0.000692 -0.045481 Ang= 5.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639122128 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000046115 0.000057996 -0.000135981 2 6 0.000251040 0.000151080 -0.000072078 3 6 0.000080570 0.000858554 -0.000146049 4 1 0.000571827 -0.000030492 0.000274783 5 1 -0.000090782 -0.000007117 -0.000208630 6 6 0.000212100 -0.000971334 -0.000235256 7 1 0.000209577 -0.000332801 -0.000005749 8 6 -0.000372532 -0.000214228 -0.000090034 9 1 -0.000080893 0.000091766 0.000310419 10 1 0.000327510 -0.000111371 0.000234985 11 6 -0.000612690 -0.001278543 -0.000157067 12 1 -0.000786125 -0.000875138 -0.000246680 13 1 0.000197180 -0.000341724 0.000055364 14 6 0.000219153 0.001675149 0.000360816 15 1 -0.000020189 0.000447147 0.000295740 16 1 -0.000059633 0.000881056 -0.000234584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675149 RMS 0.000473416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002483077 RMS 0.000403242 Search for a saddle point. Step number 60 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 47 48 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00022 0.00303 0.01035 0.01336 0.02062 Eigenvalues --- 0.03063 0.03142 0.04281 0.04720 0.04899 Eigenvalues --- 0.05144 0.05957 0.06062 0.07793 0.08519 Eigenvalues --- 0.08772 0.09274 0.09582 0.10202 0.11479 Eigenvalues --- 0.12224 0.15888 0.16043 0.19375 0.20507 Eigenvalues --- 0.22061 0.23951 0.24914 0.26655 0.36016 Eigenvalues --- 0.36019 0.36184 0.36208 0.36253 0.36295 Eigenvalues --- 0.37231 0.37243 0.37281 0.37311 0.38258 Eigenvalues --- 0.41774 0.504241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D39 D27 D42 D34 1 0.23390 -0.22913 0.22752 -0.22688 0.22625 D36 D32 D30 D28 D26 1 -0.22492 0.22353 0.22008 0.21987 0.21715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00253 -0.00041 -0.00008 -0.00022 2 R2 0.06620 0.00086 0.00025 0.00303 3 R3 0.00158 0.00028 0.00035 0.01035 4 R4 0.00071 -0.00070 -0.00007 0.01336 5 R5 -0.25201 0.01026 0.00007 0.02062 6 R6 -0.04473 0.00206 0.00026 0.03063 7 R7 -0.00263 -0.00043 -0.00012 0.03142 8 R8 0.06515 -0.00078 0.00016 0.04281 9 R9 0.00067 -0.00046 -0.00003 0.04720 10 R10 0.00150 0.00103 0.00014 0.04899 11 R11 -0.26871 -0.01253 -0.00017 0.05144 12 R12 0.00636 -0.00020 0.00026 0.05957 13 R13 0.00664 -0.00077 0.00012 0.06062 14 R14 -0.02150 -0.00009 -0.00151 0.07793 15 R15 0.00638 -0.00056 -0.00047 0.08519 16 R16 0.00655 -0.00055 0.00005 0.08772 17 A1 -0.10383 -0.01707 -0.00048 0.09274 18 A2 -0.04667 0.01024 -0.00017 0.09582 19 A3 0.04945 0.01003 -0.00066 0.10202 20 A4 -0.06137 0.00012 -0.00007 0.11479 21 A5 0.18380 -0.00125 0.00019 0.12224 22 A6 -0.02076 -0.00276 0.00033 0.15888 23 A7 0.00385 0.00448 0.00021 0.16043 24 A8 0.01861 0.00788 -0.00022 0.19375 25 A9 -0.02242 -0.01205 -0.00079 0.20507 26 A10 0.01806 0.01074 -0.00066 0.22061 27 A11 -0.02201 -0.02395 0.00208 0.23951 28 A12 0.00379 0.01380 -0.00197 0.24914 29 A13 -0.04455 0.01041 0.00038 0.26655 30 A14 -0.09144 0.00774 -0.00017 0.36016 31 A15 0.02853 -0.03033 0.00011 0.36019 32 A16 -0.06800 0.00903 0.00025 0.36184 33 A17 0.00463 0.00140 0.00004 0.36208 34 A18 0.17082 0.00417 -0.00001 0.36253 35 A19 0.13968 0.00823 -0.00005 0.36295 36 A20 0.02799 -0.00660 0.00013 0.37231 37 A21 0.02626 -0.00082 -0.00024 0.37243 38 A22 -0.08322 -0.00239 -0.00008 0.37281 39 A23 -0.07943 -0.00819 -0.00012 0.37311 40 A24 -0.03410 0.00952 0.00030 0.38258 41 A25 0.02955 -0.01463 -0.00030 0.41774 42 A26 0.17211 -0.00584 0.00090 0.50424 43 A27 0.00975 0.00595 0.000001000.00000 44 A28 -0.00297 0.00282 0.000001000.00000 45 A29 -0.02052 0.00648 0.000001000.00000 46 A30 -0.20051 0.00643 0.000001000.00000 47 D1 -0.29293 0.03449 0.000001000.00000 48 D2 -0.29084 0.05164 0.000001000.00000 49 D3 -0.12315 0.03877 0.000001000.00000 50 D4 -0.12105 0.05592 0.000001000.00000 51 D5 -0.09931 0.02844 0.000001000.00000 52 D6 -0.09722 0.04559 0.000001000.00000 53 D7 0.08205 0.08273 0.000001000.00000 54 D8 0.07360 0.08101 0.000001000.00000 55 D9 0.06950 0.08783 0.000001000.00000 56 D10 0.10167 0.06712 0.000001000.00000 57 D11 0.09322 0.06541 0.000001000.00000 58 D12 0.08913 0.07222 0.000001000.00000 59 D13 0.12158 0.06499 0.000001000.00000 60 D14 0.11313 0.06328 0.000001000.00000 61 D15 0.10903 0.07009 0.000001000.00000 62 D16 0.03320 0.00882 0.000001000.00000 63 D17 0.04110 -0.02020 0.000001000.00000 64 D18 0.03125 -0.00860 0.000001000.00000 65 D19 0.03915 -0.03763 0.000001000.00000 66 D20 0.03321 -0.07924 0.000001000.00000 67 D21 0.19705 -0.10089 0.000001000.00000 68 D22 0.02690 -0.09230 0.000001000.00000 69 D23 0.04076 -0.10771 0.000001000.00000 70 D24 0.20460 -0.12936 0.000001000.00000 71 D25 0.03445 -0.12077 0.000001000.00000 72 D26 -0.00246 0.21715 0.000001000.00000 73 D27 -0.14256 0.22752 0.000001000.00000 74 D28 -0.00133 0.21987 0.000001000.00000 75 D29 -0.03627 0.20972 0.000001000.00000 76 D30 -0.17637 0.22008 0.000001000.00000 77 D31 -0.03514 0.21243 0.000001000.00000 78 D32 -0.01994 0.22353 0.000001000.00000 79 D33 -0.16005 0.23390 0.000001000.00000 80 D34 -0.01882 0.22625 0.000001000.00000 81 D35 -0.03065 -0.20962 0.000001000.00000 82 D36 0.20777 -0.22492 0.000001000.00000 83 D37 -0.04932 -0.21171 0.000001000.00000 84 D38 -0.16957 -0.21383 0.000001000.00000 85 D39 0.06885 -0.22913 0.000001000.00000 86 D40 -0.18824 -0.21592 0.000001000.00000 87 D41 -0.00064 -0.21158 0.000001000.00000 88 D42 0.23778 -0.22688 0.000001000.00000 89 D43 -0.01931 -0.21367 0.000001000.00000 RFO step: Lambda0=2.601228080D-05 Lambda=-1.20704396D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03370610 RMS(Int)= 0.00067623 Iteration 2 RMS(Cart)= 0.00078656 RMS(Int)= 0.00015961 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00009 0.00000 -0.00028 -0.00028 2.05642 R2 2.85151 0.00007 0.00000 0.00009 0.00013 2.85163 R3 2.08163 0.00025 0.00000 0.00089 0.00089 2.08252 R4 2.07112 -0.00003 0.00000 -0.00022 -0.00022 2.07090 R5 2.92095 0.00078 0.00000 0.00402 0.00406 2.92501 R6 2.52476 0.00102 0.00000 0.00350 0.00360 2.52836 R7 2.05599 0.00021 0.00000 0.00062 0.00062 2.05661 R8 2.85178 -0.00050 0.00000 -0.00160 -0.00155 2.85023 R9 2.07080 -0.00001 0.00000 0.00010 0.00010 2.07090 R10 2.08105 0.00011 0.00000 0.00087 0.00087 2.08192 R11 2.93516 0.00028 0.00000 -0.00495 -0.00506 2.93010 R12 2.07076 0.00021 0.00000 0.00055 0.00055 2.07131 R13 2.07284 -0.00021 0.00000 -0.00070 -0.00070 2.07215 R14 2.94435 -0.00248 0.00000 -0.00892 -0.00901 2.93534 R15 2.07091 -0.00004 0.00000 -0.00020 -0.00020 2.07071 R16 2.07221 -0.00005 0.00000 -0.00040 -0.00040 2.07181 A1 1.92239 -0.00034 0.00000 -0.01108 -0.01099 1.91140 A2 1.94138 0.00014 0.00000 0.00520 0.00529 1.94667 A3 1.92172 -0.00003 0.00000 0.00643 0.00612 1.92784 A4 1.85275 -0.00004 0.00000 -0.00089 -0.00093 1.85182 A5 1.90517 0.00037 0.00000 0.00247 0.00252 1.90769 A6 1.91906 -0.00010 0.00000 -0.00251 -0.00240 1.91667 A7 2.08742 -0.00011 0.00000 -0.00057 -0.00052 2.08690 A8 2.11845 0.00015 0.00000 0.00239 0.00244 2.12088 A9 2.07714 -0.00004 0.00000 -0.00160 -0.00176 2.07538 A10 2.11738 0.00045 0.00000 0.00382 0.00387 2.12125 A11 2.07954 -0.00037 0.00000 -0.00490 -0.00503 2.07452 A12 2.08602 -0.00008 0.00000 0.00127 0.00131 2.08733 A13 1.94726 -0.00012 0.00000 -0.00022 -0.00016 1.94709 A14 1.89685 -0.00021 0.00000 0.00056 0.00076 1.89761 A15 1.96038 -0.00011 0.00000 -0.00887 -0.00929 1.95109 A16 1.84610 0.00000 0.00000 0.00249 0.00242 1.84852 A17 1.91808 0.00025 0.00000 -0.00010 0.00014 1.91822 A18 1.89062 0.00019 0.00000 0.00713 0.00709 1.89772 A19 1.86762 0.00083 0.00000 0.01291 0.01314 1.88076 A20 1.91558 0.00009 0.00000 -0.00485 -0.00466 1.91092 A21 1.97919 -0.00019 0.00000 0.00095 0.00032 1.97951 A22 1.85666 0.00003 0.00000 -0.00013 -0.00023 1.85643 A23 1.90992 -0.00059 0.00000 -0.00824 -0.00810 1.90182 A24 1.92984 -0.00013 0.00000 -0.00036 -0.00016 1.92968 A25 1.98255 0.00087 0.00000 0.00322 0.00244 1.98499 A26 1.89667 -0.00006 0.00000 -0.00642 -0.00621 1.89046 A27 1.89121 0.00011 0.00000 0.00760 0.00787 1.89908 A28 1.90472 -0.00050 0.00000 -0.00474 -0.00448 1.90024 A29 1.93376 -0.00080 0.00000 -0.00427 -0.00411 1.92966 A30 1.84993 0.00037 0.00000 0.00471 0.00459 1.85452 D1 1.84497 -0.00020 0.00000 -0.00351 -0.00343 1.84154 D2 -1.31674 -0.00034 0.00000 0.00914 0.00908 -1.30766 D3 -0.20435 -0.00003 0.00000 0.00136 0.00138 -0.20297 D4 2.91711 -0.00017 0.00000 0.01400 0.01389 2.93101 D5 -2.33625 0.00002 0.00000 -0.00340 -0.00345 -2.33970 D6 0.78522 -0.00011 0.00000 0.00924 0.00906 0.79428 D7 1.25568 -0.00027 0.00000 0.04015 0.04015 1.29583 D8 -3.01978 0.00025 0.00000 0.04452 0.04460 -2.97518 D9 -0.85192 0.00001 0.00000 0.04102 0.04105 -0.81087 D10 -2.91520 -0.00047 0.00000 0.03207 0.03201 -2.88319 D11 -0.90747 0.00006 0.00000 0.03644 0.03645 -0.87102 D12 1.26039 -0.00019 0.00000 0.03294 0.03290 1.29329 D13 -0.88937 -0.00037 0.00000 0.03100 0.03098 -0.85839 D14 1.11836 0.00016 0.00000 0.03536 0.03542 1.15379 D15 -2.99697 -0.00008 0.00000 0.03187 0.03188 -2.96509 D16 -0.00324 -0.00003 0.00000 0.00145 0.00153 -0.00170 D17 -3.12092 -0.00019 0.00000 -0.00809 -0.00813 -3.12904 D18 -3.12433 0.00011 0.00000 -0.01139 -0.01120 -3.13553 D19 0.04117 -0.00005 0.00000 -0.02093 -0.02086 0.02032 D20 -2.93414 0.00019 0.00000 -0.00438 -0.00420 -2.93834 D21 1.32016 0.00038 0.00000 -0.00763 -0.00752 1.31264 D22 -0.77146 0.00035 0.00000 -0.01136 -0.01107 -0.78253 D23 0.23093 0.00003 0.00000 -0.01379 -0.01371 0.21722 D24 -1.79796 0.00022 0.00000 -0.01703 -0.01703 -1.81498 D25 2.39361 0.00019 0.00000 -0.02076 -0.02058 2.37303 D26 0.61774 -0.00002 0.00000 0.06124 0.06127 0.67901 D27 -1.50587 0.00008 0.00000 0.06979 0.06984 -1.43604 D28 2.77465 -0.00038 0.00000 0.06361 0.06356 2.83821 D29 2.79656 -0.00006 0.00000 0.05443 0.05448 2.85104 D30 0.67295 0.00004 0.00000 0.06299 0.06304 0.73599 D31 -1.32971 -0.00042 0.00000 0.05680 0.05676 -1.27295 D32 -1.47750 0.00018 0.00000 0.06129 0.06141 -1.41609 D33 2.68207 0.00028 0.00000 0.06985 0.06997 2.75204 D34 0.67941 -0.00018 0.00000 0.06366 0.06369 0.74311 D35 0.16571 0.00010 0.00000 -0.07242 -0.07241 0.09330 D36 2.28484 0.00024 0.00000 -0.08192 -0.08195 2.20288 D37 -1.96782 -0.00007 0.00000 -0.08148 -0.08138 -2.04920 D38 -1.91784 -0.00042 0.00000 -0.08368 -0.08362 -2.00147 D39 0.20128 -0.00027 0.00000 -0.09318 -0.09317 0.10811 D40 2.23181 -0.00058 0.00000 -0.09274 -0.09260 2.13921 D41 2.32580 -0.00003 0.00000 -0.07838 -0.07844 2.24736 D42 -1.83826 0.00012 0.00000 -0.08788 -0.08798 -1.92624 D43 0.19227 -0.00019 0.00000 -0.08744 -0.08741 0.10486 Item Value Threshold Converged? Maximum Force 0.002483 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.147072 0.001800 NO RMS Displacement 0.033710 0.001200 NO Predicted change in Energy=-4.573138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.295435 1.272250 1.458637 2 6 0 -0.315501 1.384040 -0.708474 3 6 0 0.042923 0.683370 0.579054 4 1 0 0.523591 1.302038 -1.418159 5 1 0 -0.476986 2.456502 -0.551371 6 6 0 0.033353 -0.654141 0.611939 7 1 0 0.279212 -1.203053 1.518952 8 6 0 -0.309619 -1.410900 -0.646862 9 1 0 -0.483126 -2.473618 -0.443232 10 1 0 0.554002 -1.371273 -1.329757 11 6 0 -1.580150 0.749325 -1.335876 12 1 0 -2.444812 1.072677 -0.744928 13 1 0 -1.728422 1.150661 -2.345494 14 6 0 -1.541483 -0.803211 -1.366174 15 1 0 -2.446736 -1.189827 -0.884759 16 1 0 -1.563376 -1.168831 -2.399534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.254353 0.000000 3 C 1.088212 1.509018 0.000000 4 H 2.885983 1.102022 2.145380 0.000000 5 H 2.457482 1.095871 2.166140 1.756492 0.000000 6 C 2.120510 2.453440 1.337949 2.861515 3.360034 7 H 2.476090 3.465279 2.120809 3.868051 4.272050 8 C 3.463886 2.795625 2.452167 2.940947 3.872199 9 H 4.272561 3.870397 3.359817 4.027349 4.931309 10 H 3.851000 2.955296 2.850670 2.674945 4.039886 11 C 3.405961 1.547849 2.511111 2.176693 2.178732 12 H 3.521999 2.152264 2.844875 3.052419 2.413457 13 H 4.310707 2.175005 3.450943 2.440170 2.547585 14 C 3.957443 2.592232 2.916192 2.949458 3.524597 15 H 4.367245 3.346346 3.442386 3.913662 4.157737 16 H 4.929456 3.306664 3.857828 3.379900 4.211768 6 7 8 9 10 6 C 0.000000 7 H 1.088312 0.000000 8 C 1.508275 2.254035 0.000000 9 H 2.165786 2.458792 1.095874 0.000000 10 H 2.134370 2.866870 1.101705 1.754059 0.000000 11 C 2.892592 3.926710 2.599146 3.519607 3.008584 12 H 3.311236 4.210036 3.276709 4.063919 3.912518 13 H 3.886846 4.950203 3.385255 4.278407 3.549836 14 C 2.532836 3.434931 1.550543 2.182247 2.171423 15 H 2.945828 3.634390 2.161652 2.387222 3.038976 16 H 3.447233 4.330223 2.168493 2.587765 2.380902 11 12 13 14 15 11 C 0.000000 12 H 1.096091 0.000000 13 H 1.096533 1.755308 0.000000 14 C 1.553313 2.172764 2.193543 0.000000 15 H 2.171356 2.266822 2.850896 1.095772 0.000000 16 H 2.193392 2.922158 2.325985 1.096354 1.753656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.889358 1.619058 -0.531348 2 6 0 1.344669 -0.377692 0.362193 3 6 0 1.065628 1.006368 -0.170396 4 1 0 1.263240 -0.372591 1.461190 5 1 0 2.367844 -0.697540 0.134720 6 6 0 -0.197236 1.447603 -0.194758 7 1 0 -0.447629 2.436134 -0.574936 8 6 0 -1.290797 0.554586 0.335844 9 1 0 -2.284433 0.936672 0.075774 10 1 0 -1.245366 0.555645 1.436612 11 6 0 0.334819 -1.395515 -0.220967 12 1 0 0.611164 -1.579637 -1.265548 13 1 0 0.439895 -2.354602 0.300084 14 6 0 -1.137704 -0.903998 -0.167423 15 1 0 -1.569779 -0.968670 -1.172333 16 1 0 -1.740570 -1.562578 0.468830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6309415 4.5539273 2.5992029 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1883069233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998065 0.000297 -0.000293 -0.062175 Ang= 7.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639139919 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000027485 -0.000063791 0.000048973 2 6 -0.000330503 0.000095162 0.000219628 3 6 0.000225237 -0.000834745 0.000329473 4 1 -0.000348667 -0.000016227 -0.000142627 5 1 0.000128077 0.000010161 0.000201867 6 6 -0.000108982 0.001319712 0.000077464 7 1 0.000089990 0.000080405 -0.000090149 8 6 0.000370514 -0.000380597 -0.000087334 9 1 -0.000075468 0.000092393 0.000110221 10 1 -0.000158290 -0.000240690 -0.000128209 11 6 0.000049342 0.000378578 -0.000175166 12 1 0.000217555 0.000385715 -0.000053035 13 1 0.000109902 0.000008579 -0.000036428 14 6 -0.000254795 -0.000451696 -0.000146162 15 1 0.000026300 -0.000319807 -0.000045383 16 1 0.000032304 -0.000063153 -0.000083133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319712 RMS 0.000296618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894859 RMS 0.000191973 Search for a saddle point. Step number 61 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 48 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00034 0.00307 0.01035 0.01334 0.02064 Eigenvalues --- 0.03077 0.03143 0.04277 0.04720 0.04896 Eigenvalues --- 0.05140 0.05965 0.06042 0.07809 0.08515 Eigenvalues --- 0.08783 0.09314 0.09549 0.10217 0.11428 Eigenvalues --- 0.12238 0.15887 0.16045 0.19355 0.20498 Eigenvalues --- 0.22085 0.24004 0.24961 0.26666 0.36016 Eigenvalues --- 0.36019 0.36184 0.36208 0.36253 0.36296 Eigenvalues --- 0.37231 0.37243 0.37281 0.37311 0.38212 Eigenvalues --- 0.41772 0.504541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D39 D43 D40 D36 1 0.25936 0.25752 0.24923 0.24739 0.24276 D41 D38 D37 D35 D28 1 0.23997 0.23813 0.23264 0.22337 -0.18681 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00256 -0.00004 -0.00004 -0.00034 2 R2 0.06717 0.00073 0.00035 0.00307 3 R3 0.00173 0.00100 0.00012 0.01035 4 R4 0.00071 0.00000 0.00015 0.01334 5 R5 -0.25271 -0.00463 -0.00004 0.02064 6 R6 -0.04394 0.00333 0.00000 0.03077 7 R7 -0.00254 0.00051 -0.00012 0.03143 8 R8 0.06473 0.00072 -0.00023 0.04277 9 R9 0.00071 0.00012 -0.00009 0.04720 10 R10 0.00165 -0.00043 -0.00003 0.04896 11 R11 -0.27096 0.00922 -0.00013 0.05140 12 R12 0.00649 0.00083 -0.00003 0.05965 13 R13 0.00660 0.00044 0.00012 0.06042 14 R14 -0.02287 -0.01394 0.00048 0.07809 15 R15 0.00641 -0.00011 0.00026 0.08515 16 R16 0.00655 -0.00057 0.00000 0.08783 17 A1 -0.10546 0.01091 0.00012 0.09314 18 A2 -0.04627 -0.00041 0.00002 0.09549 19 A3 0.04962 -0.02577 0.00050 0.10217 20 A4 -0.06207 0.00263 0.00007 0.11428 21 A5 0.18537 0.01342 0.00005 0.12238 22 A6 -0.02049 0.00096 -0.00001 0.15887 23 A7 0.00347 -0.00188 -0.00010 0.16045 24 A8 0.01846 -0.00140 -0.00024 0.19355 25 A9 -0.02191 0.00308 0.00055 0.20498 26 A10 0.01855 0.00056 0.00035 0.22085 27 A11 -0.02252 0.00380 -0.00058 0.24004 28 A12 0.00389 -0.00468 0.00074 0.24961 29 A13 -0.04421 -0.00155 0.00008 0.26666 30 A14 -0.09144 -0.01989 0.00005 0.36016 31 A15 0.02709 0.02588 -0.00007 0.36019 32 A16 -0.06831 -0.00507 -0.00017 0.36184 33 A17 0.00449 0.00364 -0.00001 0.36208 34 A18 0.17254 -0.00526 -0.00002 0.36253 35 A19 0.14193 -0.00437 -0.00003 0.36296 36 A20 0.02839 0.01894 -0.00006 0.37231 37 A21 0.02523 -0.00754 0.00002 0.37243 38 A22 -0.08443 0.00321 0.00002 0.37281 39 A23 -0.08068 -0.00621 0.00015 0.37311 40 A24 -0.03418 -0.00360 0.00000 0.38212 41 A25 0.03008 0.00978 0.00042 0.41772 42 A26 0.17225 0.01473 -0.00089 0.50454 43 A27 0.01070 -0.00739 0.000001000.00000 44 A28 -0.00352 -0.00822 0.000001000.00000 45 A29 -0.02126 -0.00876 0.000001000.00000 46 A30 -0.20082 -0.00026 0.000001000.00000 47 D1 -0.29344 0.01816 0.000001000.00000 48 D2 -0.29002 -0.01058 0.000001000.00000 49 D3 -0.12329 0.00834 0.000001000.00000 50 D4 -0.11987 -0.02040 0.000001000.00000 51 D5 -0.10000 0.02555 0.000001000.00000 52 D6 -0.09658 -0.00319 0.000001000.00000 53 D7 0.08632 -0.15765 0.000001000.00000 54 D8 0.07836 -0.14635 0.000001000.00000 55 D9 0.07349 -0.14205 0.000001000.00000 56 D10 0.10553 -0.15171 0.000001000.00000 57 D11 0.09757 -0.14040 0.000001000.00000 58 D12 0.09270 -0.13611 0.000001000.00000 59 D13 0.12521 -0.14032 0.000001000.00000 60 D14 0.11725 -0.12902 0.000001000.00000 61 D15 0.11238 -0.12472 0.000001000.00000 62 D16 0.03323 -0.00887 0.000001000.00000 63 D17 0.03983 0.01720 0.000001000.00000 64 D18 0.02982 0.02045 0.000001000.00000 65 D19 0.03641 0.04651 0.000001000.00000 66 D20 0.03278 0.01452 0.000001000.00000 67 D21 0.19725 0.03372 0.000001000.00000 68 D22 0.02588 0.03724 0.000001000.00000 69 D23 0.03912 0.04003 0.000001000.00000 70 D24 0.20359 0.05923 0.000001000.00000 71 D25 0.03222 0.06274 0.000001000.00000 72 D26 0.00449 -0.17672 0.000001000.00000 73 D27 -0.13370 -0.18317 0.000001000.00000 74 D28 0.00610 -0.18681 0.000001000.00000 75 D29 -0.03000 -0.15760 0.000001000.00000 76 D30 -0.16819 -0.16405 0.000001000.00000 77 D31 -0.02840 -0.16769 0.000001000.00000 78 D32 -0.01214 -0.16464 0.000001000.00000 79 D33 -0.15033 -0.17109 0.000001000.00000 80 D34 -0.01053 -0.17472 0.000001000.00000 81 D35 -0.04072 0.22337 0.000001000.00000 82 D36 0.19659 0.24276 0.000001000.00000 83 D37 -0.06045 0.23264 0.000001000.00000 84 D38 -0.18056 0.23813 0.000001000.00000 85 D39 0.05675 0.25752 0.000001000.00000 86 D40 -0.20028 0.24739 0.000001000.00000 87 D41 -0.01105 0.23997 0.000001000.00000 88 D42 0.22626 0.25936 0.000001000.00000 89 D43 -0.03077 0.24923 0.000001000.00000 RFO step: Lambda0=5.900804226D-06 Lambda=-6.03174095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01917661 RMS(Int)= 0.00019540 Iteration 2 RMS(Cart)= 0.00023610 RMS(Int)= 0.00005129 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.00001 0.00000 0.00014 0.00014 2.05657 R2 2.85163 0.00014 0.00000 -0.00050 -0.00049 2.85114 R3 2.08252 -0.00017 0.00000 -0.00030 -0.00030 2.08222 R4 2.07090 0.00002 0.00000 0.00025 0.00025 2.07114 R5 2.92501 -0.00010 0.00000 -0.00261 -0.00257 2.92244 R6 2.52836 -0.00089 0.00000 -0.00169 -0.00168 2.52668 R7 2.05661 -0.00009 0.00000 0.00004 0.00004 2.05665 R8 2.85023 0.00048 0.00000 0.00014 0.00013 2.85036 R9 2.07090 -0.00006 0.00000 0.00011 0.00011 2.07101 R10 2.08192 -0.00005 0.00000 -0.00027 -0.00027 2.08165 R11 2.93010 0.00021 0.00000 0.00290 0.00285 2.93296 R12 2.07131 -0.00009 0.00000 -0.00010 -0.00010 2.07121 R13 2.07215 0.00002 0.00000 0.00018 0.00018 2.07232 R14 2.93534 0.00085 0.00000 0.00316 0.00314 2.93848 R15 2.07071 0.00007 0.00000 0.00020 0.00020 2.07091 R16 2.07181 0.00010 0.00000 0.00030 0.00030 2.07210 A1 1.91140 0.00006 0.00000 0.00393 0.00392 1.91533 A2 1.94667 -0.00016 0.00000 -0.00385 -0.00382 1.94285 A3 1.92784 0.00024 0.00000 0.00220 0.00217 1.93001 A4 1.85182 0.00006 0.00000 -0.00056 -0.00057 1.85126 A5 1.90769 -0.00034 0.00000 -0.00220 -0.00221 1.90548 A6 1.91667 0.00012 0.00000 0.00038 0.00040 1.91706 A7 2.08690 0.00014 0.00000 -0.00122 -0.00118 2.08572 A8 2.12088 -0.00004 0.00000 -0.00257 -0.00253 2.11835 A9 2.07538 -0.00010 0.00000 0.00379 0.00370 2.07908 A10 2.12125 -0.00022 0.00000 -0.00392 -0.00388 2.11737 A11 2.07452 0.00036 0.00000 0.00788 0.00777 2.08229 A12 2.08733 -0.00014 0.00000 -0.00403 -0.00398 2.08335 A13 1.94709 0.00004 0.00000 -0.00357 -0.00352 1.94358 A14 1.89761 0.00008 0.00000 0.00104 0.00111 1.89872 A15 1.95109 -0.00001 0.00000 0.00647 0.00626 1.95735 A16 1.84852 -0.00002 0.00000 -0.00214 -0.00217 1.84635 A17 1.91822 -0.00001 0.00000 -0.00175 -0.00164 1.91658 A18 1.89772 -0.00008 0.00000 -0.00043 -0.00042 1.89730 A19 1.88076 -0.00029 0.00000 -0.00253 -0.00247 1.87829 A20 1.91092 0.00002 0.00000 -0.00170 -0.00168 1.90924 A21 1.97951 -0.00001 0.00000 0.00291 0.00277 1.98228 A22 1.85643 -0.00001 0.00000 0.00015 0.00013 1.85656 A23 1.90182 0.00022 0.00000 0.00393 0.00395 1.90577 A24 1.92968 0.00006 0.00000 -0.00288 -0.00281 1.92687 A25 1.98499 -0.00030 0.00000 0.00472 0.00449 1.98948 A26 1.89046 0.00001 0.00000 -0.00118 -0.00114 1.88932 A27 1.89908 0.00001 0.00000 -0.00127 -0.00118 1.89790 A28 1.90024 0.00016 0.00000 0.00041 0.00049 1.90073 A29 1.92966 0.00023 0.00000 -0.00105 -0.00100 1.92866 A30 1.85452 -0.00009 0.00000 -0.00208 -0.00212 1.85241 D1 1.84154 0.00012 0.00000 -0.01605 -0.01604 1.82550 D2 -1.30766 0.00015 0.00000 -0.01610 -0.01611 -1.32378 D3 -0.20297 0.00010 0.00000 -0.01550 -0.01549 -0.21847 D4 2.93101 0.00014 0.00000 -0.01555 -0.01557 2.91544 D5 -2.33970 -0.00011 0.00000 -0.01487 -0.01488 -2.35459 D6 0.79428 -0.00007 0.00000 -0.01492 -0.01496 0.77932 D7 1.29583 0.00020 0.00000 0.00223 0.00225 1.29808 D8 -2.97518 0.00003 0.00000 0.00016 0.00020 -2.97498 D9 -0.81087 0.00013 0.00000 -0.00279 -0.00275 -0.81363 D10 -2.88319 0.00021 0.00000 0.00707 0.00705 -2.87614 D11 -0.87102 0.00004 0.00000 0.00499 0.00500 -0.86601 D12 1.29329 0.00014 0.00000 0.00204 0.00205 1.29534 D13 -0.85839 0.00016 0.00000 0.00534 0.00533 -0.85305 D14 1.15379 -0.00001 0.00000 0.00327 0.00329 1.15707 D15 -2.96509 0.00008 0.00000 0.00032 0.00033 -2.96476 D16 -0.00170 0.00001 0.00000 -0.00180 -0.00179 -0.00349 D17 -3.12904 0.00011 0.00000 0.00407 0.00406 -3.12499 D18 -3.13553 -0.00003 0.00000 -0.00176 -0.00172 -3.13725 D19 0.02032 0.00008 0.00000 0.00412 0.00412 0.02444 D20 -2.93834 -0.00003 0.00000 0.02384 0.02390 -2.91444 D21 1.31264 -0.00008 0.00000 0.02787 0.02789 1.34053 D22 -0.78253 -0.00002 0.00000 0.02369 0.02376 -0.75877 D23 0.21722 0.00007 0.00000 0.02960 0.02963 0.24685 D24 -1.81498 0.00002 0.00000 0.03363 0.03362 -1.78137 D25 2.37303 0.00008 0.00000 0.02945 0.02948 2.40252 D26 0.67901 -0.00016 0.00000 -0.04038 -0.04036 0.63865 D27 -1.43604 -0.00017 0.00000 -0.04314 -0.04311 -1.47915 D28 2.83821 -0.00008 0.00000 -0.03939 -0.03939 2.79882 D29 2.85104 -0.00013 0.00000 -0.04165 -0.04165 2.80938 D30 0.73599 -0.00014 0.00000 -0.04441 -0.04440 0.69159 D31 -1.27295 -0.00004 0.00000 -0.04066 -0.04068 -1.31363 D32 -1.41609 -0.00020 0.00000 -0.04542 -0.04539 -1.46148 D33 2.75204 -0.00021 0.00000 -0.04818 -0.04813 2.70391 D34 0.74311 -0.00012 0.00000 -0.04443 -0.04442 0.69869 D35 0.09330 -0.00013 0.00000 0.02860 0.02864 0.12194 D36 2.20288 -0.00020 0.00000 0.03050 0.03051 2.23339 D37 -2.04920 -0.00009 0.00000 0.02763 0.02767 -2.02153 D38 -2.00147 0.00009 0.00000 0.02717 0.02719 -1.97427 D39 0.10811 0.00002 0.00000 0.02907 0.02907 0.13718 D40 2.13921 0.00013 0.00000 0.02620 0.02623 2.16545 D41 2.24736 -0.00006 0.00000 0.02630 0.02631 2.27367 D42 -1.92624 -0.00013 0.00000 0.02821 0.02818 -1.89806 D43 0.10486 -0.00002 0.00000 0.02533 0.02535 0.13021 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.077043 0.001800 NO RMS Displacement 0.019155 0.001200 NO Predicted change in Energy=-2.780180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.317641 1.273654 1.451029 2 6 0 -0.321087 1.389946 -0.706856 3 6 0 0.051266 0.686010 0.574622 4 1 0 0.512238 1.321924 -1.424525 5 1 0 -0.490434 2.459713 -0.539108 6 6 0 0.037883 -0.650503 0.610477 7 1 0 0.296204 -1.194683 1.516903 8 6 0 -0.317537 -1.419036 -0.637778 9 1 0 -0.513122 -2.474073 -0.414828 10 1 0 0.549208 -1.412042 -1.317587 11 6 0 -1.582971 0.750414 -1.331572 12 1 0 -2.445676 1.066936 -0.734202 13 1 0 -1.737527 1.157906 -2.337878 14 6 0 -1.535183 -0.803153 -1.377302 15 1 0 -2.449723 -1.200041 -0.922277 16 1 0 -1.532874 -1.156961 -2.415160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.253434 0.000000 3 C 1.088288 1.508760 0.000000 4 H 2.882535 1.101865 2.147899 0.000000 5 H 2.453644 1.096001 2.163297 1.756097 0.000000 6 C 2.118295 2.455129 1.337061 2.873450 3.357694 7 H 2.469308 3.465034 2.117757 3.877110 4.266215 8 C 3.466575 2.809834 2.457061 2.969909 3.883854 9 H 4.268143 3.879794 3.359117 4.059612 4.935403 10 H 3.864171 2.996923 2.868837 2.736307 4.083794 11 C 3.410128 1.546487 2.511663 2.173744 2.177921 12 H 3.529007 2.149177 2.844793 3.048084 2.408498 13 H 4.311953 2.172644 3.450380 2.433631 2.546668 14 C 3.968065 2.594843 2.923086 2.951290 3.527090 15 H 4.405684 3.359395 3.471721 3.922470 4.168865 16 H 4.927445 3.297494 3.852900 3.362843 4.205542 6 7 8 9 10 6 C 0.000000 7 H 1.088334 0.000000 8 C 1.508345 2.251591 0.000000 9 H 2.163391 2.454268 1.095931 0.000000 10 H 2.135140 2.854048 1.101561 1.752549 0.000000 11 C 2.891589 3.927914 2.605607 3.518851 3.036873 12 H 3.305423 4.207172 3.273886 4.046666 3.931285 13 H 3.887830 4.952785 3.398138 4.288189 3.588145 14 C 2.539508 3.447274 1.552053 2.182416 2.172325 15 H 2.973131 3.672839 2.162202 2.372991 3.032293 16 H 3.446484 4.336827 2.169059 2.603077 2.367446 11 12 13 14 15 11 C 0.000000 12 H 1.096037 0.000000 13 H 1.096627 1.755428 0.000000 14 C 1.554974 2.177110 2.193035 0.000000 15 H 2.173260 2.274769 2.840962 1.095879 0.000000 16 H 2.194254 2.933350 2.325181 1.096510 1.752474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.818210 1.708873 -0.511438 2 6 0 1.364624 -0.320318 0.357244 3 6 0 1.022070 1.054006 -0.162609 4 1 0 1.293505 -0.330706 1.456762 5 1 0 2.399430 -0.590443 0.117605 6 6 0 -0.258353 1.437864 -0.192666 7 1 0 -0.546036 2.419536 -0.564188 8 6 0 -1.322268 0.501008 0.322591 9 1 0 -2.324336 0.836788 0.032461 10 1 0 -1.307432 0.518659 1.423910 11 6 0 0.397923 -1.378088 -0.224334 12 1 0 0.677644 -1.543181 -1.271138 13 1 0 0.551201 -2.333857 0.291031 14 6 0 -1.097790 -0.958596 -0.154938 15 1 0 -1.543311 -1.066379 -1.150351 16 1 0 -1.656112 -1.634546 0.503623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182689 4.5526169 2.5863090 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9918387394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 0.000407 0.000257 -0.022237 Ang= 2.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639164949 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012823 -0.000023826 -0.000020432 2 6 0.000041574 0.000173423 0.000089029 3 6 0.000133804 -0.000248783 -0.000056540 4 1 0.000079092 -0.000023752 0.000182289 5 1 0.000038991 0.000035828 -0.000055578 6 6 -0.000022872 0.000302866 0.000293369 7 1 0.000039820 -0.000038169 -0.000048010 8 6 0.000185211 0.000010434 -0.000399879 9 1 -0.000031826 0.000037103 0.000051662 10 1 -0.000010681 -0.000044109 0.000055431 11 6 -0.000009341 -0.000250992 -0.000375394 12 1 -0.000033206 -0.000170999 -0.000026818 13 1 -0.000130703 0.000021504 0.000057888 14 6 -0.000327130 0.000050806 0.000252382 15 1 -0.000082665 0.000086842 -0.000051407 16 1 0.000117108 0.000081822 0.000052008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399879 RMS 0.000146300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358813 RMS 0.000076817 Search for a saddle point. Step number 62 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 48 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00039 0.00322 0.01030 0.01349 0.02061 Eigenvalues --- 0.03060 0.03141 0.04276 0.04711 0.04887 Eigenvalues --- 0.05125 0.05937 0.06026 0.07850 0.08542 Eigenvalues --- 0.08814 0.09339 0.09591 0.10249 0.11466 Eigenvalues --- 0.12254 0.15881 0.16045 0.19448 0.20562 Eigenvalues --- 0.22081 0.24008 0.24977 0.26662 0.36016 Eigenvalues --- 0.36020 0.36184 0.36208 0.36253 0.36296 Eigenvalues --- 0.37231 0.37243 0.37281 0.37312 0.38277 Eigenvalues --- 0.41781 0.505011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D39 D43 D40 D36 1 0.25738 0.25378 0.24544 0.24184 0.24036 D41 D38 D37 D35 D28 1 0.23706 0.23346 0.22843 0.22005 -0.19709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00257 0.00002 0.00004 -0.00039 2 R2 0.06588 0.00051 0.00001 0.00322 3 R3 0.00155 0.00066 0.00001 0.01030 4 R4 0.00063 0.00027 -0.00006 0.01349 5 R5 -0.24875 -0.00409 -0.00001 0.02061 6 R6 -0.04386 0.00385 0.00001 0.03060 7 R7 -0.00256 0.00070 0.00006 0.03141 8 R8 0.06381 0.00005 -0.00023 0.04276 9 R9 0.00062 0.00050 -0.00008 0.04711 10 R10 0.00148 -0.00071 -0.00004 0.04887 11 R11 -0.26626 0.00909 -0.00001 0.05125 12 R12 0.00628 0.00066 0.00000 0.05937 13 R13 0.00642 0.00039 0.00005 0.06026 14 R14 -0.02182 -0.01523 -0.00014 0.07850 15 R15 0.00624 0.00003 -0.00014 0.08542 16 R16 0.00639 -0.00066 0.00004 0.08814 17 A1 -0.10397 0.00950 0.00002 0.09339 18 A2 -0.04606 -0.00144 -0.00005 0.09591 19 A3 0.04955 -0.02249 -0.00019 0.10249 20 A4 -0.06093 0.00144 -0.00015 0.11466 21 A5 0.18196 0.01418 0.00007 0.12254 22 A6 -0.02038 0.00038 0.00009 0.15881 23 A7 0.00360 -0.00343 -0.00001 0.16045 24 A8 0.01813 -0.00295 0.00004 0.19448 25 A9 -0.02170 0.00621 -0.00002 0.20562 26 A10 0.01794 -0.00126 0.00002 0.22081 27 A11 -0.02161 0.00724 0.00045 0.24008 28 A12 0.00354 -0.00645 -0.00005 0.24977 29 A13 -0.04429 -0.00371 0.00014 0.26662 30 A14 -0.09030 -0.01825 -0.00002 0.36016 31 A15 0.02719 0.02656 -0.00003 0.36020 32 A16 -0.06733 -0.00629 -0.00005 0.36184 33 A17 0.00462 0.00258 -0.00003 0.36208 34 A18 0.16948 -0.00319 0.00001 0.36253 35 A19 0.13929 -0.00357 -0.00002 0.36296 36 A20 0.02735 0.01836 -0.00005 0.37231 37 A21 0.02592 -0.00537 -0.00001 0.37243 38 A22 -0.08258 0.00269 0.00005 0.37281 39 A23 -0.07964 -0.00758 -0.00004 0.37312 40 A24 -0.03412 -0.00414 -0.00003 0.38277 41 A25 0.03027 0.01129 0.00018 0.41781 42 A26 0.17034 0.01485 -0.00026 0.50501 43 A27 0.00897 -0.00703 0.000001000.00000 44 A28 -0.00214 -0.00860 0.000001000.00000 45 A29 -0.02020 -0.00957 0.000001000.00000 46 A30 -0.20082 -0.00123 0.000001000.00000 47 D1 -0.29299 -0.00004 0.000001000.00000 48 D2 -0.28955 -0.02469 0.000001000.00000 49 D3 -0.12552 -0.00687 0.000001000.00000 50 D4 -0.12209 -0.03151 0.000001000.00000 51 D5 -0.10231 0.00940 0.000001000.00000 52 D6 -0.09887 -0.01525 0.000001000.00000 53 D7 0.08891 -0.14220 0.000001000.00000 54 D8 0.08062 -0.13148 0.000001000.00000 55 D9 0.07547 -0.12675 0.000001000.00000 56 D10 0.10855 -0.13543 0.000001000.00000 57 D11 0.10026 -0.12471 0.000001000.00000 58 D12 0.09512 -0.11997 0.000001000.00000 59 D13 0.12757 -0.12540 0.000001000.00000 60 D14 0.11928 -0.11468 0.000001000.00000 61 D15 0.11414 -0.10994 0.000001000.00000 62 D16 0.03359 -0.00854 0.000001000.00000 63 D17 0.04086 0.01861 0.000001000.00000 64 D18 0.03016 0.01658 0.000001000.00000 65 D19 0.03743 0.04373 0.000001000.00000 66 D20 0.03498 0.03250 0.000001000.00000 67 D21 0.19668 0.05329 0.000001000.00000 68 D22 0.02801 0.05272 0.000001000.00000 69 D23 0.04193 0.05906 0.000001000.00000 70 D24 0.20363 0.07984 0.000001000.00000 71 D25 0.03497 0.07928 0.000001000.00000 72 D26 0.00056 -0.18722 0.000001000.00000 73 D27 -0.13956 -0.19437 0.000001000.00000 74 D28 0.00245 -0.19709 0.000001000.00000 75 D29 -0.03394 -0.17113 0.000001000.00000 76 D30 -0.17406 -0.17828 0.000001000.00000 77 D31 -0.03205 -0.18099 0.000001000.00000 78 D32 -0.01718 -0.17902 0.000001000.00000 79 D33 -0.15730 -0.18617 0.000001000.00000 80 D34 -0.01529 -0.18888 0.000001000.00000 81 D35 -0.03854 0.22005 0.000001000.00000 82 D36 0.19839 0.24036 0.000001000.00000 83 D37 -0.05694 0.22843 0.000001000.00000 84 D38 -0.17656 0.23346 0.000001000.00000 85 D39 0.06036 0.25378 0.000001000.00000 86 D40 -0.19496 0.24184 0.000001000.00000 87 D41 -0.00979 0.23706 0.000001000.00000 88 D42 0.22713 0.25738 0.000001000.00000 89 D43 -0.02819 0.24544 0.000001000.00000 RFO step: Lambda0=3.488854329D-06 Lambda=-4.27800670D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00948455 RMS(Int)= 0.00005132 Iteration 2 RMS(Cart)= 0.00006261 RMS(Int)= 0.00001551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 -0.00003 0.00000 -0.00006 -0.00006 2.05650 R2 2.85114 0.00004 0.00000 0.00009 0.00009 2.85124 R3 2.08222 -0.00006 0.00000 -0.00024 -0.00024 2.08198 R4 2.07114 0.00002 0.00000 0.00001 0.00001 2.07115 R5 2.92244 0.00036 0.00000 0.00185 0.00184 2.92428 R6 2.52668 -0.00023 0.00000 -0.00079 -0.00078 2.52590 R7 2.05665 -0.00001 0.00000 -0.00008 -0.00008 2.05657 R8 2.85036 0.00018 0.00000 0.00040 0.00041 2.85077 R9 2.07101 -0.00002 0.00000 -0.00005 -0.00005 2.07096 R10 2.08165 -0.00004 0.00000 -0.00008 -0.00008 2.08156 R11 2.93296 0.00009 0.00000 -0.00057 -0.00058 2.93238 R12 2.07121 -0.00004 0.00000 -0.00017 -0.00017 2.07104 R13 2.07232 -0.00003 0.00000 -0.00013 -0.00013 2.07219 R14 2.93848 -0.00026 0.00000 0.00036 0.00035 2.93882 R15 2.07091 0.00002 0.00000 0.00001 0.00001 2.07092 R16 2.07210 -0.00007 0.00000 -0.00012 -0.00012 2.07199 A1 1.91533 -0.00015 0.00000 -0.00295 -0.00295 1.91238 A2 1.94285 0.00002 0.00000 0.00090 0.00091 1.94376 A3 1.93001 0.00004 0.00000 0.00285 0.00282 1.93283 A4 1.85126 -0.00002 0.00000 -0.00037 -0.00037 1.85089 A5 1.90548 0.00009 0.00000 -0.00065 -0.00065 1.90483 A6 1.91706 0.00002 0.00000 0.00003 0.00004 1.91710 A7 2.08572 0.00000 0.00000 0.00029 0.00029 2.08602 A8 2.11835 -0.00002 0.00000 0.00010 0.00011 2.11847 A9 2.07908 0.00002 0.00000 -0.00037 -0.00039 2.07870 A10 2.11737 0.00007 0.00000 0.00041 0.00042 2.11779 A11 2.08229 -0.00004 0.00000 -0.00071 -0.00072 2.08157 A12 2.08335 -0.00003 0.00000 0.00031 0.00031 2.08367 A13 1.94358 -0.00005 0.00000 -0.00038 -0.00038 1.94320 A14 1.89872 -0.00002 0.00000 0.00187 0.00189 1.90061 A15 1.95735 0.00005 0.00000 -0.00226 -0.00231 1.95504 A16 1.84635 0.00001 0.00000 0.00069 0.00068 1.84703 A17 1.91658 -0.00003 0.00000 -0.00067 -0.00065 1.91592 A18 1.89730 0.00003 0.00000 0.00101 0.00102 1.89831 A19 1.87829 0.00009 0.00000 0.00040 0.00042 1.87871 A20 1.90924 0.00006 0.00000 -0.00078 -0.00076 1.90848 A21 1.98228 -0.00003 0.00000 0.00076 0.00069 1.98297 A22 1.85656 -0.00003 0.00000 -0.00068 -0.00069 1.85587 A23 1.90577 -0.00012 0.00000 -0.00125 -0.00123 1.90454 A24 1.92687 0.00003 0.00000 0.00142 0.00144 1.92831 A25 1.98948 0.00000 0.00000 -0.00092 -0.00099 1.98849 A26 1.88932 0.00013 0.00000 -0.00018 -0.00016 1.88916 A27 1.89790 -0.00007 0.00000 -0.00017 -0.00015 1.89776 A28 1.90073 -0.00007 0.00000 0.00058 0.00061 1.90133 A29 1.92866 -0.00002 0.00000 0.00028 0.00030 1.92896 A30 1.85241 0.00003 0.00000 0.00050 0.00049 1.85290 D1 1.82550 -0.00008 0.00000 -0.00227 -0.00226 1.82324 D2 -1.32378 -0.00009 0.00000 0.00089 0.00089 -1.32289 D3 -0.21847 0.00002 0.00000 -0.00052 -0.00052 -0.21899 D4 2.91544 0.00001 0.00000 0.00264 0.00263 2.91807 D5 -2.35459 -0.00004 0.00000 -0.00317 -0.00318 -2.35777 D6 0.77932 -0.00005 0.00000 -0.00001 -0.00003 0.77929 D7 1.29808 -0.00002 0.00000 0.01370 0.01371 1.31179 D8 -2.97498 0.00003 0.00000 0.01272 0.01273 -2.96225 D9 -0.81363 0.00009 0.00000 0.01452 0.01453 -0.79910 D10 -2.87614 -0.00012 0.00000 0.01142 0.01141 -2.86473 D11 -0.86601 -0.00007 0.00000 0.01043 0.01043 -0.85558 D12 1.29534 -0.00001 0.00000 0.01223 0.01223 1.30757 D13 -0.85305 -0.00008 0.00000 0.01062 0.01062 -0.84244 D14 1.15707 -0.00004 0.00000 0.00963 0.00964 1.16671 D15 -2.96476 0.00002 0.00000 0.01143 0.01144 -2.95332 D16 -0.00349 -0.00003 0.00000 -0.00005 -0.00004 -0.00353 D17 -3.12499 -0.00003 0.00000 -0.00092 -0.00093 -3.12591 D18 -3.13725 -0.00002 0.00000 -0.00327 -0.00326 -3.14051 D19 0.02444 -0.00001 0.00000 -0.00414 -0.00414 0.02030 D20 -2.91444 0.00001 0.00000 -0.00197 -0.00195 -2.91640 D21 1.34053 0.00004 0.00000 -0.00371 -0.00371 1.33682 D22 -0.75877 -0.00002 0.00000 -0.00480 -0.00479 -0.76356 D23 0.24685 0.00001 0.00000 -0.00282 -0.00282 0.24403 D24 -1.78137 0.00004 0.00000 -0.00457 -0.00457 -1.78594 D25 2.40252 -0.00002 0.00000 -0.00566 -0.00565 2.39686 D26 0.63865 0.00005 0.00000 0.01872 0.01872 0.65737 D27 -1.47915 0.00005 0.00000 0.01871 0.01871 -1.46043 D28 2.79882 -0.00002 0.00000 0.01830 0.01830 2.81711 D29 2.80938 0.00000 0.00000 0.01610 0.01610 2.82549 D30 0.69159 0.00000 0.00000 0.01610 0.01610 0.70769 D31 -1.31363 -0.00007 0.00000 0.01569 0.01568 -1.29795 D32 -1.46148 0.00002 0.00000 0.01712 0.01713 -1.44435 D33 2.70391 0.00001 0.00000 0.01712 0.01713 2.72104 D34 0.69869 -0.00006 0.00000 0.01671 0.01671 0.71540 D35 0.12194 -0.00010 0.00000 -0.02315 -0.02315 0.09879 D36 2.23339 0.00002 0.00000 -0.02358 -0.02358 2.20981 D37 -2.02153 0.00000 0.00000 -0.02247 -0.02246 -2.04399 D38 -1.97427 -0.00011 0.00000 -0.02328 -0.02327 -1.99754 D39 0.13718 0.00001 0.00000 -0.02370 -0.02370 0.11348 D40 2.16545 -0.00001 0.00000 -0.02259 -0.02258 2.14286 D41 2.27367 -0.00003 0.00000 -0.02254 -0.02254 2.25114 D42 -1.89806 0.00009 0.00000 -0.02296 -0.02297 -1.92103 D43 0.13021 0.00008 0.00000 -0.02185 -0.02185 0.10836 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.038255 0.001800 NO RMS Displacement 0.009486 0.001200 NO Predicted change in Energy=-3.834776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.312817 1.270207 1.455446 2 6 0 -0.322201 1.390143 -0.703545 3 6 0 0.048420 0.684201 0.577387 4 1 0 0.514968 1.324362 -1.416739 5 1 0 -0.493386 2.459508 -0.535075 6 6 0 0.039388 -0.652035 0.609295 7 1 0 0.299397 -1.198414 1.513864 8 6 0 -0.314832 -1.417198 -0.641630 9 1 0 -0.505007 -2.473946 -0.422265 10 1 0 0.548863 -1.402960 -1.325127 11 6 0 -1.580409 0.750304 -1.337707 12 1 0 -2.448527 1.073766 -0.752175 13 1 0 -1.722589 1.152484 -2.347891 14 6 0 -1.539198 -0.803940 -1.371532 15 1 0 -2.449285 -1.194169 -0.902034 16 1 0 -1.550113 -1.166301 -2.406314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.253637 0.000000 3 C 1.088254 1.508809 0.000000 4 H 2.879800 1.101737 2.145696 0.000000 5 H 2.454909 1.096005 2.163988 1.755752 0.000000 6 C 2.117959 2.454545 1.336648 2.870041 3.357847 7 H 2.469348 3.464667 2.117597 3.872893 4.266972 8 C 3.466095 2.808034 2.456386 2.967408 3.882279 9 H 4.267706 3.878624 3.358494 4.056657 4.934758 10 H 3.864340 2.991077 2.868143 2.729070 4.077882 11 C 3.414133 1.547463 2.514963 2.174026 2.178811 12 H 3.540791 2.150283 2.855563 3.047415 2.406240 13 H 4.315334 2.172887 3.451524 2.429659 2.550599 14 C 3.965331 2.596400 2.921196 2.958262 3.527532 15 H 4.388630 3.352992 3.457672 3.923610 4.160476 16 H 4.931559 3.307960 3.857738 3.383374 4.214820 6 7 8 9 10 6 C 0.000000 7 H 1.088292 0.000000 8 C 1.508561 2.251954 0.000000 9 H 2.163294 2.454107 1.095903 0.000000 10 H 2.136688 2.857261 1.101516 1.752944 0.000000 11 C 2.895015 3.932255 2.604665 3.519988 3.028284 12 H 3.319896 4.224786 3.281734 4.058617 3.930240 13 H 3.886618 4.952605 3.390630 4.282702 3.568730 14 C 2.537456 3.444060 1.551746 2.181646 2.172781 15 H 2.961675 3.659486 2.161815 2.376600 3.035044 16 H 3.447445 4.334688 2.168636 2.595888 2.372904 11 12 13 14 15 11 C 0.000000 12 H 1.095948 0.000000 13 H 1.096556 1.754848 0.000000 14 C 1.555159 2.176295 2.194198 0.000000 15 H 2.173876 2.272881 2.850504 1.095886 0.000000 16 H 2.194588 2.925956 2.325925 1.096448 1.752754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.812719 1.712863 -0.517567 2 6 0 1.365943 -0.316448 0.354880 3 6 0 1.019066 1.056346 -0.166288 4 1 0 1.298282 -0.321702 1.454525 5 1 0 2.400682 -0.585478 0.113704 6 6 0 -0.261747 1.437840 -0.190909 7 1 0 -0.553056 2.419244 -0.560187 8 6 0 -1.321467 0.497243 0.326804 9 1 0 -2.325430 0.832503 0.042793 10 1 0 -1.301306 0.508520 1.428078 11 6 0 0.399412 -1.380537 -0.217986 12 1 0 0.682952 -1.559373 -1.261406 13 1 0 0.550242 -2.329909 0.309630 14 6 0 -1.096266 -0.958283 -0.161709 15 1 0 -1.531122 -1.055221 -1.162943 16 1 0 -1.663608 -1.638410 0.484626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6195135 4.5505926 2.5864454 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9874774881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000079 -0.000852 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639164628 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008633 0.000023954 -0.000010057 2 6 -0.000015788 0.000042903 -0.000046725 3 6 -0.000010575 0.000209917 -0.000089050 4 1 0.000070394 0.000022273 0.000041928 5 1 0.000003349 -0.000003464 -0.000013111 6 6 0.000069697 -0.000200958 0.000127870 7 1 0.000001266 -0.000047850 -0.000014394 8 6 -0.000079484 -0.000018432 -0.000153925 9 1 0.000006536 -0.000011426 0.000020559 10 1 0.000005368 0.000007608 0.000040649 11 6 0.000070492 -0.000133288 -0.000009581 12 1 -0.000064980 -0.000091019 -0.000001443 13 1 -0.000035352 -0.000029902 0.000010570 14 6 -0.000030350 0.000083565 0.000109512 15 1 -0.000010726 0.000067321 -0.000003271 16 1 0.000028788 0.000078797 -0.000009529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209917 RMS 0.000069310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252404 RMS 0.000047700 Search for a saddle point. Step number 63 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 48 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00013 0.00283 0.01031 0.01351 0.02060 Eigenvalues --- 0.03062 0.03138 0.04280 0.04705 0.04885 Eigenvalues --- 0.05125 0.05939 0.06019 0.07862 0.08553 Eigenvalues --- 0.08815 0.09348 0.09580 0.10263 0.11452 Eigenvalues --- 0.12263 0.15878 0.16045 0.19444 0.20568 Eigenvalues --- 0.22092 0.24034 0.24991 0.26667 0.36016 Eigenvalues --- 0.36020 0.36184 0.36208 0.36253 0.36296 Eigenvalues --- 0.37231 0.37244 0.37281 0.37312 0.38266 Eigenvalues --- 0.41778 0.505181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D43 D36 1 0.25441 0.25039 0.24486 0.24084 0.23897 D38 D41 D37 D35 D27 1 0.23720 0.23318 0.22942 0.22176 -0.19629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00258 -0.00006 0.00001 -0.00013 2 R2 0.06611 0.00016 0.00001 0.00283 3 R3 0.00152 -0.00005 -0.00001 0.01031 4 R4 0.00064 0.00037 0.00000 0.01351 5 R5 -0.24861 -0.00411 0.00000 0.02060 6 R6 -0.04381 -0.00218 0.00000 0.03062 7 R7 -0.00257 0.00034 0.00004 0.03138 8 R8 0.06374 -0.00178 0.00000 0.04280 9 R9 0.00061 0.00004 -0.00001 0.04705 10 R10 0.00147 -0.00026 -0.00003 0.04885 11 R11 -0.26647 0.01218 0.00000 0.05125 12 R12 0.00626 -0.00002 0.00002 0.05939 13 R13 0.00641 0.00076 0.00000 0.06019 14 R14 -0.02181 -0.00602 -0.00015 0.07862 15 R15 0.00624 0.00055 -0.00010 0.08553 16 R16 0.00638 -0.00020 0.00002 0.08815 17 A1 -0.10428 0.01321 -0.00004 0.09348 18 A2 -0.04599 -0.00180 -0.00003 0.09580 19 A3 0.04966 -0.01987 -0.00008 0.10263 20 A4 -0.06111 0.00306 -0.00003 0.11452 21 A5 0.18198 0.00584 0.00002 0.12263 22 A6 -0.02013 0.00093 0.00006 0.15878 23 A7 0.00353 -0.00050 0.00004 0.16045 24 A8 0.01798 -0.00374 0.00006 0.19444 25 A9 -0.02150 0.00415 -0.00008 0.20568 26 A10 0.01798 -0.00605 -0.00012 0.22092 27 A11 -0.02167 0.01037 0.00015 0.24034 28 A12 0.00357 -0.00482 -0.00019 0.24991 29 A13 -0.04419 -0.00361 -0.00001 0.26667 30 A14 -0.09003 -0.01339 0.00000 0.36016 31 A15 0.02677 0.02766 0.00001 0.36020 32 A16 -0.06717 -0.00635 0.00002 0.36184 33 A17 0.00453 -0.00041 -0.00003 0.36208 34 A18 0.16961 -0.00619 0.00000 0.36253 35 A19 0.13937 -0.00973 0.00002 0.36296 36 A20 0.02757 0.01430 0.00001 0.37231 37 A21 0.02555 -0.00689 -0.00002 0.37244 38 A22 -0.08268 0.00375 -0.00001 0.37281 39 A23 -0.07962 0.00205 -0.00003 0.37312 40 A24 -0.03393 -0.00303 -0.00004 0.38266 41 A25 0.03014 0.00963 0.00007 0.41778 42 A26 0.17052 0.01088 0.00024 0.50518 43 A27 0.00880 -0.00928 0.000001000.00000 44 A28 -0.00204 -0.00434 0.000001000.00000 45 A29 -0.02003 -0.00324 0.000001000.00000 46 A30 -0.20070 -0.00426 0.000001000.00000 47 D1 -0.29309 0.00706 0.000001000.00000 48 D2 -0.28935 -0.01587 0.000001000.00000 49 D3 -0.12574 -0.00382 0.000001000.00000 50 D4 -0.12200 -0.02675 0.000001000.00000 51 D5 -0.10285 0.01027 0.000001000.00000 52 D6 -0.09911 -0.01266 0.000001000.00000 53 D7 0.09047 -0.13890 0.000001000.00000 54 D8 0.08205 -0.13233 0.000001000.00000 55 D9 0.07712 -0.13031 0.000001000.00000 56 D10 0.10999 -0.13123 0.000001000.00000 57 D11 0.10158 -0.12465 0.000001000.00000 58 D12 0.09664 -0.12264 0.000001000.00000 59 D13 0.12886 -0.12370 0.000001000.00000 60 D14 0.12045 -0.11713 0.000001000.00000 61 D15 0.11551 -0.11511 0.000001000.00000 62 D16 0.03353 -0.00814 0.000001000.00000 63 D17 0.04066 0.02275 0.000001000.00000 64 D18 0.02976 0.01522 0.000001000.00000 65 D19 0.03689 0.04611 0.000001000.00000 66 D20 0.03464 0.03170 0.000001000.00000 67 D21 0.19632 0.04960 0.000001000.00000 68 D22 0.02743 0.04879 0.000001000.00000 69 D23 0.04146 0.06199 0.000001000.00000 70 D24 0.20315 0.07990 0.000001000.00000 71 D25 0.03426 0.07908 0.000001000.00000 72 D26 0.00272 -0.18767 0.000001000.00000 73 D27 -0.13729 -0.19629 0.000001000.00000 74 D28 0.00457 -0.19216 0.000001000.00000 75 D29 -0.03202 -0.17300 0.000001000.00000 76 D30 -0.17203 -0.18161 0.000001000.00000 77 D31 -0.03016 -0.17749 0.000001000.00000 78 D32 -0.01502 -0.18426 0.000001000.00000 79 D33 -0.15503 -0.19288 0.000001000.00000 80 D34 -0.01316 -0.18875 0.000001000.00000 81 D35 -0.04183 0.22176 0.000001000.00000 82 D36 0.19521 0.23897 0.000001000.00000 83 D37 -0.06004 0.22942 0.000001000.00000 84 D38 -0.17966 0.23720 0.000001000.00000 85 D39 0.05738 0.25441 0.000001000.00000 86 D40 -0.19787 0.24486 0.000001000.00000 87 D41 -0.01288 0.23318 0.000001000.00000 88 D42 0.22416 0.25039 0.000001000.00000 89 D43 -0.03108 0.24084 0.000001000.00000 RFO step: Lambda0=1.486707435D-06 Lambda=-1.18025815D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01035926 RMS(Int)= 0.00006254 Iteration 2 RMS(Cart)= 0.00007515 RMS(Int)= 0.00001627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05650 0.00000 0.00000 0.00002 0.00002 2.05652 R2 2.85124 -0.00001 0.00000 -0.00001 0.00000 2.85124 R3 2.08198 0.00003 0.00000 0.00007 0.00007 2.08205 R4 2.07115 -0.00001 0.00000 -0.00004 -0.00004 2.07111 R5 2.92428 0.00004 0.00000 0.00042 0.00041 2.92470 R6 2.52590 0.00025 0.00000 0.00082 0.00083 2.52673 R7 2.05657 0.00001 0.00000 0.00001 0.00001 2.05659 R8 2.85077 0.00005 0.00000 0.00035 0.00035 2.85112 R9 2.07096 0.00001 0.00000 0.00005 0.00005 2.07101 R10 2.08156 -0.00002 0.00000 -0.00003 -0.00003 2.08154 R11 2.93238 -0.00003 0.00000 -0.00156 -0.00157 2.93080 R12 2.07104 0.00002 0.00000 0.00007 0.00007 2.07111 R13 2.07219 -0.00002 0.00000 -0.00012 -0.00012 2.07207 R14 2.93882 -0.00021 0.00000 -0.00026 -0.00028 2.93855 R15 2.07092 -0.00002 0.00000 -0.00011 -0.00011 2.07081 R16 2.07199 -0.00002 0.00000 -0.00003 -0.00003 2.07196 A1 1.91238 -0.00002 0.00000 -0.00176 -0.00175 1.91063 A2 1.94376 0.00001 0.00000 0.00010 0.00011 1.94387 A3 1.93283 -0.00005 0.00000 0.00207 0.00204 1.93487 A4 1.85089 -0.00002 0.00000 -0.00054 -0.00055 1.85034 A5 1.90483 0.00006 0.00000 0.00028 0.00029 1.90512 A6 1.91710 0.00002 0.00000 -0.00027 -0.00025 1.91685 A7 2.08602 -0.00004 0.00000 -0.00033 -0.00033 2.08569 A8 2.11847 0.00001 0.00000 0.00038 0.00038 2.11885 A9 2.07870 0.00002 0.00000 -0.00003 -0.00005 2.07865 A10 2.11779 0.00009 0.00000 0.00102 0.00102 2.11882 A11 2.08157 -0.00008 0.00000 -0.00117 -0.00119 2.08038 A12 2.08367 -0.00001 0.00000 0.00021 0.00022 2.08389 A13 1.94320 -0.00001 0.00000 0.00021 0.00022 1.94342 A14 1.90061 -0.00001 0.00000 0.00095 0.00096 1.90157 A15 1.95504 -0.00002 0.00000 -0.00281 -0.00285 1.95219 A16 1.84703 0.00000 0.00000 0.00062 0.00061 1.84764 A17 1.91592 0.00003 0.00000 0.00022 0.00024 1.91616 A18 1.89831 0.00002 0.00000 0.00105 0.00105 1.89937 A19 1.87871 0.00006 0.00000 0.00164 0.00166 1.88037 A20 1.90848 0.00000 0.00000 -0.00121 -0.00119 1.90729 A21 1.98297 0.00005 0.00000 0.00116 0.00109 1.98406 A22 1.85587 0.00001 0.00000 -0.00054 -0.00055 1.85533 A23 1.90454 -0.00008 0.00000 -0.00123 -0.00121 1.90333 A24 1.92831 -0.00004 0.00000 0.00010 0.00012 1.92844 A25 1.98849 0.00008 0.00000 -0.00051 -0.00059 1.98790 A26 1.88916 0.00002 0.00000 -0.00083 -0.00081 1.88835 A27 1.89776 0.00000 0.00000 0.00116 0.00119 1.89894 A28 1.90133 -0.00005 0.00000 -0.00005 -0.00003 1.90131 A29 1.92896 -0.00008 0.00000 -0.00042 -0.00039 1.92857 A30 1.85290 0.00004 0.00000 0.00072 0.00071 1.85361 D1 1.82324 -0.00004 0.00000 -0.00256 -0.00256 1.82068 D2 -1.32289 -0.00006 0.00000 0.00000 -0.00001 -1.32289 D3 -0.21899 0.00000 0.00000 -0.00086 -0.00086 -0.21984 D4 2.91807 -0.00002 0.00000 0.00170 0.00169 2.91977 D5 -2.35777 0.00000 0.00000 -0.00204 -0.00205 -2.35981 D6 0.77929 -0.00002 0.00000 0.00052 0.00050 0.77980 D7 1.31179 -0.00003 0.00000 0.01509 0.01509 1.32688 D8 -2.96225 0.00001 0.00000 0.01471 0.01472 -2.94753 D9 -0.79910 0.00000 0.00000 0.01475 0.01476 -0.78434 D10 -2.86473 -0.00005 0.00000 0.01438 0.01438 -2.85035 D11 -0.85558 -0.00001 0.00000 0.01401 0.01401 -0.84157 D12 1.30757 -0.00002 0.00000 0.01405 0.01404 1.32162 D13 -0.84244 -0.00003 0.00000 0.01374 0.01374 -0.82870 D14 1.16671 0.00001 0.00000 0.01336 0.01337 1.18008 D15 -2.95332 0.00000 0.00000 0.01340 0.01340 -2.93992 D16 -0.00353 -0.00001 0.00000 0.00078 0.00078 -0.00275 D17 -3.12591 -0.00004 0.00000 -0.00261 -0.00262 -3.12853 D18 -3.14051 0.00001 0.00000 -0.00183 -0.00182 3.14086 D19 0.02030 -0.00002 0.00000 -0.00522 -0.00522 0.01508 D20 -2.91640 0.00002 0.00000 -0.00239 -0.00238 -2.91878 D21 1.33682 0.00004 0.00000 -0.00384 -0.00383 1.33298 D22 -0.76356 0.00003 0.00000 -0.00401 -0.00399 -0.76755 D23 0.24403 -0.00001 0.00000 -0.00572 -0.00572 0.23831 D24 -1.78594 0.00001 0.00000 -0.00717 -0.00717 -1.79311 D25 2.39686 0.00000 0.00000 -0.00734 -0.00733 2.38953 D26 0.65737 0.00002 0.00000 0.01921 0.01920 0.67657 D27 -1.46043 0.00002 0.00000 0.02020 0.02020 -1.44023 D28 2.81711 -0.00003 0.00000 0.01919 0.01918 2.83629 D29 2.82549 0.00001 0.00000 0.01765 0.01765 2.84314 D30 0.70769 0.00001 0.00000 0.01864 0.01865 0.72634 D31 -1.29795 -0.00004 0.00000 0.01763 0.01762 -1.28033 D32 -1.44435 0.00004 0.00000 0.01909 0.01910 -1.42526 D33 2.72104 0.00004 0.00000 0.02008 0.02010 2.74113 D34 0.71540 -0.00001 0.00000 0.01907 0.01907 0.73447 D35 0.09879 0.00000 0.00000 -0.02363 -0.02363 0.07516 D36 2.20981 0.00004 0.00000 -0.02506 -0.02507 2.18474 D37 -2.04399 0.00001 0.00000 -0.02446 -0.02445 -2.06845 D38 -1.99754 -0.00005 0.00000 -0.02561 -0.02560 -2.02315 D39 0.11348 -0.00001 0.00000 -0.02705 -0.02705 0.08643 D40 2.14286 -0.00004 0.00000 -0.02644 -0.02643 2.11643 D41 2.25114 0.00001 0.00000 -0.02429 -0.02429 2.22684 D42 -1.92103 0.00005 0.00000 -0.02573 -0.02574 -1.94676 D43 0.10836 0.00002 0.00000 -0.02512 -0.02512 0.08324 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.042956 0.001800 NO RMS Displacement 0.010360 0.001200 NO Predicted change in Energy= 1.817826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.306545 1.267257 1.459441 2 6 0 -0.323130 1.390423 -0.700724 3 6 0 0.045391 0.682376 0.579653 4 1 0 0.517996 1.328781 -1.409680 5 1 0 -0.497359 2.458981 -0.530393 6 6 0 0.041302 -0.654408 0.607824 7 1 0 0.301458 -1.203304 1.510833 8 6 0 -0.312235 -1.415895 -0.645758 9 1 0 -0.496248 -2.474688 -0.430904 10 1 0 0.548448 -1.393267 -1.332797 11 6 0 -1.576976 0.750004 -1.343417 12 1 0 -2.451317 1.080796 -0.771329 13 1 0 -1.705583 1.145158 -2.358114 14 6 0 -1.542839 -0.804485 -1.364875 15 1 0 -2.447764 -1.186805 -0.879302 16 1 0 -1.569384 -1.174912 -2.396498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.253435 0.000000 3 C 1.088262 1.508809 0.000000 4 H 2.877559 1.101776 2.144444 0.000000 5 H 2.454772 1.095985 2.164048 1.755404 0.000000 6 C 2.118585 2.454882 1.337087 2.868901 3.358405 7 H 2.471101 3.465330 2.118597 3.871400 4.268143 8 C 3.466129 2.806877 2.456067 2.967507 3.881010 9 H 4.268493 3.878383 3.358817 4.056238 4.934672 10 H 3.864388 2.984644 2.866849 2.723304 4.071533 11 C 3.416315 1.547682 2.516911 2.174460 2.178803 12 H 3.552028 2.151752 2.866608 3.047262 2.403205 13 H 4.317093 2.172159 3.451167 2.424366 2.554702 14 C 3.960946 2.597385 2.917948 2.966457 3.526981 15 H 4.367877 3.344856 3.440669 3.924946 4.149406 16 H 4.934730 3.318093 3.861928 3.405795 4.223359 6 7 8 9 10 6 C 0.000000 7 H 1.088298 0.000000 8 C 1.508747 2.252265 0.000000 9 H 2.163639 2.454199 1.095932 0.000000 10 H 2.137549 2.860650 1.101503 1.753360 0.000000 11 C 2.898023 3.935818 2.603346 3.521263 3.018468 12 H 3.335588 4.243011 3.290122 4.071812 3.928718 13 H 3.884177 4.950984 3.381209 4.275502 3.546200 14 C 2.534476 3.439504 1.550915 2.181108 2.172827 15 H 2.947955 3.642971 2.160442 2.380781 3.037362 16 H 3.448359 4.332215 2.168775 2.589324 2.379990 11 12 13 14 15 11 C 0.000000 12 H 1.095984 0.000000 13 H 1.096493 1.754465 0.000000 14 C 1.555012 2.175296 2.194109 0.000000 15 H 2.173684 2.270173 2.859330 1.095828 0.000000 16 H 2.194160 2.916710 2.324381 1.096433 1.753161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.707645 1.814776 -0.524750 2 6 0 1.382915 -0.235293 0.352596 3 6 0 0.954621 1.113782 -0.169959 4 1 0 1.320795 -0.239667 1.452611 5 1 0 2.430657 -0.444144 0.108053 6 6 0 -0.346639 1.420665 -0.188595 7 1 0 -0.697034 2.382954 -0.556856 8 6 0 -1.346840 0.417807 0.331203 9 1 0 -2.370417 0.695075 0.054656 10 1 0 -1.320345 0.423928 1.432370 11 6 0 0.478452 -1.357326 -0.211594 12 1 0 0.776121 -1.535044 -1.251301 13 1 0 0.678283 -2.289858 0.329469 14 6 0 -1.038373 -1.017506 -0.168859 15 1 0 -1.455619 -1.125898 -1.176329 16 1 0 -1.574902 -1.734893 0.463327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6191757 4.5516915 2.5873278 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9991075548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999576 -0.000008 -0.000109 -0.029115 Ang= -3.34 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639157414 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012490 -0.000014981 0.000008409 2 6 0.000033632 -0.000012023 0.000095856 3 6 -0.000019695 -0.000174024 -0.000029824 4 1 -0.000019414 -0.000013491 -0.000011362 5 1 0.000002926 -0.000012106 0.000008880 6 6 -0.000024891 0.000242295 -0.000015128 7 1 0.000003480 0.000029901 0.000004966 8 6 0.000054636 -0.000111024 0.000059430 9 1 0.000007702 0.000002918 0.000015454 10 1 0.000004285 -0.000004153 -0.000032304 11 6 -0.000059897 0.000023591 -0.000075348 12 1 0.000029803 0.000011741 0.000016787 13 1 -0.000024680 0.000002740 -0.000029110 14 6 0.000022361 0.000037994 0.000006374 15 1 -0.000024226 -0.000010160 -0.000014556 16 1 0.000001487 0.000000783 -0.000008524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242295 RMS 0.000053942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212089 RMS 0.000030135 Search for a saddle point. Step number 64 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 48 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00002 0.00258 0.01032 0.01354 0.02060 Eigenvalues --- 0.03065 0.03138 0.04280 0.04703 0.04884 Eigenvalues --- 0.05124 0.05944 0.06009 0.07875 0.08560 Eigenvalues --- 0.08818 0.09357 0.09568 0.10269 0.11438 Eigenvalues --- 0.12271 0.15877 0.16046 0.19437 0.20566 Eigenvalues --- 0.22101 0.24053 0.25017 0.26673 0.36016 Eigenvalues --- 0.36020 0.36184 0.36209 0.36253 0.36297 Eigenvalues --- 0.37231 0.37244 0.37281 0.37312 0.38256 Eigenvalues --- 0.41775 0.505521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D43 D36 1 0.25215 0.25012 0.24396 0.24192 0.24101 D38 D41 D37 D35 D27 1 0.23592 0.23389 0.23281 0.22478 -0.19229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00258 -0.00011 0.00002 0.00002 2 R2 0.06629 0.00152 -0.00001 0.00258 3 R3 0.00152 0.00018 0.00000 0.01032 4 R4 0.00063 0.00060 0.00000 0.01354 5 R5 -0.24841 -0.00616 0.00000 0.02060 6 R6 -0.04355 0.00179 0.00000 0.03065 7 R7 -0.00257 0.00054 0.00001 0.03138 8 R8 0.06359 -0.00198 -0.00002 0.04280 9 R9 0.00061 0.00007 -0.00001 0.04703 10 R10 0.00146 -0.00078 0.00001 0.04884 11 R11 -0.26662 0.00918 -0.00002 0.05124 12 R12 0.00626 0.00026 0.00001 0.05944 13 R13 0.00638 0.00010 0.00002 0.06009 14 R14 -0.02184 -0.00709 0.00004 0.07875 15 R15 0.00622 0.00014 0.00002 0.08560 16 R16 0.00637 -0.00032 0.00000 0.08818 17 A1 -0.10441 0.01312 -0.00002 0.09357 18 A2 -0.04602 -0.00097 -0.00001 0.09568 19 A3 0.04964 -0.02169 0.00006 0.10269 20 A4 -0.06123 0.00239 0.00000 0.11438 21 A5 0.18189 0.00818 0.00000 0.12271 22 A6 -0.01992 0.00048 -0.00003 0.15877 23 A7 0.00338 -0.00098 -0.00003 0.16046 24 A8 0.01786 -0.00170 -0.00010 0.19437 25 A9 -0.02123 0.00263 0.00000 0.20566 26 A10 0.01809 -0.00330 -0.00002 0.22101 27 A11 -0.02178 0.00767 0.00001 0.24053 28 A12 0.00360 -0.00476 0.00007 0.25017 29 A13 -0.04398 -0.00392 0.00008 0.26673 30 A14 -0.08968 -0.01539 0.00001 0.36016 31 A15 0.02625 0.03003 -0.00001 0.36020 32 A16 -0.06706 -0.00682 0.00000 0.36184 33 A17 0.00454 -0.00223 0.00003 0.36209 34 A18 0.16962 -0.00399 -0.00001 0.36253 35 A19 0.13947 -0.00705 0.00000 0.36297 36 A20 0.02772 0.01214 0.00000 0.37231 37 A21 0.02525 -0.00459 0.00002 0.37244 38 A22 -0.08278 0.00325 0.00002 0.37281 39 A23 -0.07964 0.00118 0.00003 0.37312 40 A24 -0.03391 -0.00454 -0.00004 0.38256 41 A25 0.03006 0.00869 -0.00001 0.41775 42 A26 0.17053 0.01046 -0.00021 0.50552 43 A27 0.00870 -0.00912 0.000001000.00000 44 A28 -0.00181 -0.00406 0.000001000.00000 45 A29 -0.01992 -0.00311 0.000001000.00000 46 A30 -0.20069 -0.00335 0.000001000.00000 47 D1 -0.29314 0.01247 0.000001000.00000 48 D2 -0.28920 -0.01294 0.000001000.00000 49 D3 -0.12601 0.00200 0.000001000.00000 50 D4 -0.12207 -0.02341 0.000001000.00000 51 D5 -0.10326 0.01742 0.000001000.00000 52 D6 -0.09932 -0.00798 0.000001000.00000 53 D7 0.09232 -0.14341 0.000001000.00000 54 D8 0.08383 -0.13709 0.000001000.00000 55 D9 0.07881 -0.13703 0.000001000.00000 56 D10 0.11196 -0.13546 0.000001000.00000 57 D11 0.10347 -0.12914 0.000001000.00000 58 D12 0.09845 -0.12908 0.000001000.00000 59 D13 0.13067 -0.12767 0.000001000.00000 60 D14 0.12217 -0.12135 0.000001000.00000 61 D15 0.11716 -0.12128 0.000001000.00000 62 D16 0.03362 -0.00932 0.000001000.00000 63 D17 0.04026 0.01947 0.000001000.00000 64 D18 0.02962 0.01658 0.000001000.00000 65 D19 0.03626 0.04537 0.000001000.00000 66 D20 0.03422 0.02808 0.000001000.00000 67 D21 0.19578 0.04799 0.000001000.00000 68 D22 0.02694 0.04422 0.000001000.00000 69 D23 0.04058 0.05627 0.000001000.00000 70 D24 0.20215 0.07619 0.000001000.00000 71 D25 0.03331 0.07241 0.000001000.00000 72 D26 0.00496 -0.18427 0.000001000.00000 73 D27 -0.13487 -0.19229 0.000001000.00000 74 D28 0.00685 -0.18912 0.000001000.00000 75 D29 -0.02985 -0.16974 0.000001000.00000 76 D30 -0.16968 -0.17775 0.000001000.00000 77 D31 -0.02796 -0.17458 0.000001000.00000 78 D32 -0.01248 -0.18135 0.000001000.00000 79 D33 -0.15231 -0.18937 0.000001000.00000 80 D34 -0.01059 -0.18620 0.000001000.00000 81 D35 -0.04526 0.22478 0.000001000.00000 82 D36 0.19167 0.24101 0.000001000.00000 83 D37 -0.06336 0.23281 0.000001000.00000 84 D38 -0.18296 0.23592 0.000001000.00000 85 D39 0.05397 0.25215 0.000001000.00000 86 D40 -0.20106 0.24396 0.000001000.00000 87 D41 -0.01633 0.23389 0.000001000.00000 88 D42 0.22060 0.25012 0.000001000.00000 89 D43 -0.03443 0.24192 0.000001000.00000 RFO step: Lambda0=3.222584047D-05 Lambda=-3.47365484D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10477267 RMS(Int)= 0.07485388 Iteration 2 RMS(Cart)= 0.06979893 RMS(Int)= 0.00562681 Iteration 3 RMS(Cart)= 0.00383322 RMS(Int)= 0.00435584 Iteration 4 RMS(Cart)= 0.00001114 RMS(Int)= 0.00435582 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00435582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 0.00000 0.00000 0.00020 0.00020 2.05672 R2 2.85124 -0.00004 0.00000 -0.00276 -0.00037 2.85086 R3 2.08205 -0.00001 0.00000 -0.00032 -0.00032 2.08173 R4 2.07111 -0.00001 0.00000 -0.00104 -0.00104 2.07007 R5 2.92470 0.00003 0.00000 0.01070 0.01042 2.93512 R6 2.52673 -0.00021 0.00000 -0.00350 0.00020 2.52693 R7 2.05659 -0.00001 0.00000 -0.00094 -0.00094 2.05565 R8 2.85112 0.00003 0.00000 0.00339 0.00447 2.85558 R9 2.07101 0.00000 0.00000 -0.00011 -0.00011 2.07090 R10 2.08154 0.00002 0.00000 0.00139 0.00139 2.08293 R11 2.93080 0.00007 0.00000 -0.01528 -0.01797 2.91283 R12 2.07111 -0.00001 0.00000 -0.00047 -0.00047 2.07064 R13 2.07207 0.00003 0.00000 -0.00011 -0.00011 2.07196 R14 2.93855 0.00002 0.00000 0.01218 0.00860 2.94715 R15 2.07081 0.00002 0.00000 -0.00020 -0.00020 2.07062 R16 2.07196 0.00001 0.00000 0.00056 0.00056 2.07252 A1 1.91063 0.00000 0.00000 -0.02229 -0.01997 1.89065 A2 1.94387 -0.00001 0.00000 0.00148 0.00389 1.94775 A3 1.93487 0.00003 0.00000 0.03720 0.02898 1.96385 A4 1.85034 0.00001 0.00000 -0.00402 -0.00514 1.84520 A5 1.90512 -0.00002 0.00000 -0.01413 -0.01346 1.89166 A6 1.91685 -0.00001 0.00000 -0.00085 0.00294 1.91979 A7 2.08569 0.00001 0.00000 0.00167 0.00281 2.08850 A8 2.11885 -0.00004 0.00000 0.00263 0.00384 2.12269 A9 2.07865 0.00002 0.00000 -0.00422 -0.00734 2.07131 A10 2.11882 -0.00005 0.00000 0.00530 0.00719 2.12600 A11 2.08038 0.00004 0.00000 -0.01267 -0.01767 2.06271 A12 2.08389 0.00000 0.00000 0.00803 0.01005 2.09394 A13 1.94342 0.00001 0.00000 0.00665 0.01019 1.95361 A14 1.90157 0.00002 0.00000 0.02636 0.02956 1.93114 A15 1.95219 -0.00004 0.00000 -0.05122 -0.06363 1.88856 A16 1.84764 -0.00001 0.00000 0.01164 0.00970 1.85734 A17 1.91616 0.00003 0.00000 0.00395 0.00965 1.92581 A18 1.89937 -0.00001 0.00000 0.00657 0.00788 1.90725 A19 1.88037 -0.00001 0.00000 0.01169 0.01823 1.89861 A20 1.90729 0.00004 0.00000 -0.02046 -0.01539 1.89190 A21 1.98406 -0.00005 0.00000 0.00773 -0.01093 1.97313 A22 1.85533 -0.00001 0.00000 -0.00548 -0.00824 1.84709 A23 1.90333 0.00002 0.00000 -0.00197 0.00304 1.90636 A24 1.92844 0.00002 0.00000 0.00781 0.01364 1.94208 A25 1.98790 0.00001 0.00000 -0.01446 -0.03545 1.95245 A26 1.88835 0.00001 0.00000 -0.01779 -0.01259 1.87575 A27 1.89894 0.00000 0.00000 0.01545 0.02321 1.92215 A28 1.90131 -0.00002 0.00000 0.00683 0.01193 1.91324 A29 1.92857 0.00000 0.00000 0.00517 0.01194 1.94051 A30 1.85361 0.00000 0.00000 0.00560 0.00247 1.85608 D1 1.82068 0.00001 0.00000 -0.02220 -0.02109 1.79959 D2 -1.32289 0.00002 0.00000 0.02139 0.02023 -1.30266 D3 -0.21984 0.00001 0.00000 -0.00436 -0.00488 -0.22473 D4 2.91977 0.00002 0.00000 0.03923 0.03644 2.95621 D5 -2.35981 0.00000 0.00000 -0.03067 -0.03285 -2.39266 D6 0.77980 0.00001 0.00000 0.01292 0.00847 0.78827 D7 1.32688 0.00000 0.00000 0.24465 0.24466 1.57154 D8 -2.94753 0.00000 0.00000 0.23387 0.23656 -2.71097 D9 -0.78434 0.00002 0.00000 0.23399 0.23503 -0.54931 D10 -2.85035 0.00000 0.00000 0.23123 0.22905 -2.62130 D11 -0.84157 0.00000 0.00000 0.22045 0.22096 -0.62062 D12 1.32162 0.00002 0.00000 0.22058 0.21942 1.54104 D13 -0.82870 0.00000 0.00000 0.21789 0.21693 -0.61177 D14 1.18008 0.00000 0.00000 0.20711 0.20884 1.38892 D15 -2.93992 0.00002 0.00000 0.20724 0.20730 -2.73261 D16 -0.00275 0.00001 0.00000 0.01594 0.01638 0.01362 D17 -3.12853 0.00003 0.00000 -0.03266 -0.03462 3.12003 D18 3.14086 0.00000 0.00000 -0.02850 -0.02579 3.11507 D19 0.01508 0.00002 0.00000 -0.07710 -0.07679 -0.06170 D20 -2.91878 -0.00001 0.00000 -0.04719 -0.04339 -2.96216 D21 1.33298 -0.00002 0.00000 -0.08121 -0.08038 1.25261 D22 -0.76755 0.00000 0.00000 -0.07457 -0.06884 -0.83639 D23 0.23831 0.00001 0.00000 -0.09479 -0.09339 0.14492 D24 -1.79311 -0.00001 0.00000 -0.12881 -0.13039 -1.92350 D25 2.38953 0.00002 0.00000 -0.12217 -0.11885 2.27069 D26 0.67657 -0.00003 0.00000 0.31293 0.31081 0.98738 D27 -1.44023 -0.00002 0.00000 0.32646 0.32667 -1.11356 D28 2.83629 -0.00001 0.00000 0.32122 0.31846 -3.12843 D29 2.84314 -0.00002 0.00000 0.28819 0.28703 3.13016 D30 0.72634 -0.00001 0.00000 0.30172 0.30289 1.02922 D31 -1.28033 -0.00001 0.00000 0.29647 0.29468 -0.98565 D32 -1.42526 -0.00002 0.00000 0.30796 0.30868 -1.11658 D33 2.74113 -0.00001 0.00000 0.32149 0.32454 3.06567 D34 0.73447 0.00000 0.00000 0.31624 0.31633 1.05080 D35 0.07516 -0.00002 0.00000 -0.38271 -0.38025 -0.30509 D36 2.18474 -0.00001 0.00000 -0.41017 -0.41089 1.77384 D37 -2.06845 -0.00002 0.00000 -0.39645 -0.39371 -2.46215 D38 -2.02315 0.00002 0.00000 -0.40127 -0.39841 -2.42155 D39 0.08643 0.00003 0.00000 -0.42872 -0.42906 -0.34263 D40 2.11643 0.00001 0.00000 -0.41500 -0.41187 1.70456 D41 2.22684 0.00001 0.00000 -0.39794 -0.39809 1.82876 D42 -1.94676 0.00001 0.00000 -0.42539 -0.42874 -2.37550 D43 0.08324 0.00000 0.00000 -0.41167 -0.41155 -0.32831 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.664216 0.001800 NO RMS Displacement 0.168832 0.001200 NO Predicted change in Energy= 2.394485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.194305 1.205212 1.525526 2 6 0 -0.344255 1.387785 -0.656719 3 6 0 -0.013408 0.646524 0.614886 4 1 0 0.546308 1.378025 -1.305055 5 1 0 -0.559018 2.444398 -0.463280 6 6 0 0.061070 -0.688108 0.578788 7 1 0 0.319721 -1.271995 1.459404 8 6 0 -0.270985 -1.386609 -0.719399 9 1 0 -0.353872 -2.471749 -0.590810 10 1 0 0.524373 -1.221016 -1.464324 11 6 0 -1.522844 0.739820 -1.433566 12 1 0 -2.461380 1.188288 -1.089099 13 1 0 -1.431564 1.012724 -2.491565 14 6 0 -1.596201 -0.807473 -1.252631 15 1 0 -2.379314 -1.056439 -0.527814 16 1 0 -1.874630 -1.303376 -2.190381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.255122 0.000000 3 C 1.088367 1.508611 0.000000 4 H 2.857614 1.101606 2.129448 0.000000 5 H 2.461387 1.095433 2.166214 1.751423 0.000000 6 C 2.121020 2.449510 1.337195 2.837820 3.359019 7 H 2.481261 3.463131 2.122475 3.836168 4.275567 8 C 3.460306 2.776070 2.445463 2.941796 3.850348 9 H 4.277782 3.860109 3.360542 4.017615 4.922078 10 H 3.864548 2.865761 2.846054 2.604009 3.951087 11 C 3.452740 1.553198 2.546224 2.169150 2.185407 12 H 3.726823 2.170016 3.031442 3.021395 2.363989 13 H 4.337917 2.165542 3.434430 2.335215 2.631534 14 C 3.869750 2.596467 2.847272 3.060963 3.503354 15 H 3.994344 3.183130 3.131031 3.884582 3.946328 16 H 4.937760 3.454926 3.890472 3.719496 4.331227 6 7 8 9 10 6 C 0.000000 7 H 1.087801 0.000000 8 C 1.511110 2.260366 0.000000 9 H 2.172904 2.469112 1.095872 0.000000 10 H 2.161700 2.931325 1.102238 1.760306 0.000000 11 C 2.932120 3.976395 2.568830 3.520072 2.834947 12 H 3.558857 4.503597 3.400677 4.252735 3.854902 13 H 3.814164 4.888466 3.200674 4.112887 3.141737 14 C 2.472830 3.352860 1.541406 2.179725 2.170868 15 H 2.704757 3.358614 2.142608 2.471738 3.055411 16 H 3.434208 4.258766 2.177703 2.497284 2.507819 11 12 13 14 15 11 C 0.000000 12 H 1.095733 0.000000 13 H 1.096436 1.748787 0.000000 14 C 1.559562 2.181363 2.207981 0.000000 15 H 2.186429 2.315292 3.005991 1.095723 0.000000 16 H 2.207073 2.786663 2.377254 1.096731 1.754940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.139261 2.449438 -0.629912 2 6 0 1.126598 0.841001 0.316717 3 6 0 -0.148388 1.439922 -0.223295 4 1 0 1.087583 0.877541 1.417026 5 1 0 2.002844 1.433033 0.030949 6 6 0 -1.275998 0.725334 -0.146157 7 1 0 -2.228178 1.116962 -0.497286 8 6 0 -1.194638 -0.679033 0.405737 9 1 0 -2.129237 -1.231800 0.257725 10 1 0 -1.013029 -0.659521 1.492735 11 6 0 1.319944 -0.637604 -0.117755 12 1 0 1.871922 -0.657948 -1.064084 13 1 0 1.966765 -1.132280 0.616473 14 6 0 -0.027092 -1.403927 -0.292329 15 1 0 -0.274165 -1.475779 -1.357412 16 1 0 0.052203 -2.433809 0.076281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6561142 4.5611990 2.6301285 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6233339926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921224 -0.002786 -0.002108 -0.389018 Ang= -45.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638598545 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000218277 0.000027158 -0.000119731 2 6 0.000345409 0.001387803 0.000398286 3 6 0.001492977 -0.000259414 0.000404344 4 1 -0.000201538 0.000319352 0.000219611 5 1 -0.000106711 0.000121449 0.000326596 6 6 0.001843794 -0.000288139 -0.001335000 7 1 0.000029782 -0.000076628 0.000137523 8 6 -0.000675138 -0.001153978 0.002356989 9 1 0.000116835 0.000124666 0.000734204 10 1 0.000075896 -0.000255943 0.000644247 11 6 -0.001886529 -0.003048134 0.001001204 12 1 -0.000544580 -0.000710845 0.000242993 13 1 0.000304840 -0.001848160 -0.000534799 14 6 -0.000306565 0.003510234 -0.003440377 15 1 -0.000313965 0.000576624 0.000077302 16 1 0.000043770 0.001573958 -0.001113391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003510234 RMS 0.001169526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004751914 RMS 0.000812083 Search for a saddle point. Step number 65 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 49 51 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00027 0.00255 0.01051 0.01357 0.02064 Eigenvalues --- 0.03140 0.03194 0.04212 0.04691 0.04873 Eigenvalues --- 0.05212 0.05929 0.06213 0.07741 0.08443 Eigenvalues --- 0.08648 0.09128 0.09490 0.10131 0.11179 Eigenvalues --- 0.12303 0.15835 0.16023 0.19043 0.20135 Eigenvalues --- 0.22162 0.24199 0.25266 0.26683 0.36016 Eigenvalues --- 0.36020 0.36185 0.36209 0.36253 0.36296 Eigenvalues --- 0.37230 0.37244 0.37281 0.37313 0.38072 Eigenvalues --- 0.41736 0.504721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D43 D38 1 0.24689 0.24391 0.24266 0.23968 0.23525 D36 D41 D37 D35 D8 1 0.23228 0.23227 0.22806 0.22064 -0.20327 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00266 -0.00021 0.00026 0.00027 2 R2 0.06636 -0.00193 0.00165 0.00255 3 R3 0.00096 0.00072 -0.00018 0.01051 4 R4 0.00012 0.00016 -0.00094 0.01357 5 R5 -0.23223 -0.00829 -0.00025 0.02064 6 R6 -0.03984 -0.00077 -0.00015 0.03140 7 R7 -0.00278 -0.00040 0.00073 0.03194 8 R8 0.05767 0.00379 0.00062 0.04212 9 R9 0.00021 -0.00080 -0.00037 0.04691 10 R10 0.00110 -0.00098 -0.00030 0.04873 11 R11 -0.25555 0.00844 0.00198 0.05212 12 R12 0.00549 -0.00015 0.00059 0.05929 13 R13 0.00564 -0.00035 0.00200 0.06213 14 R14 -0.01972 0.00689 -0.00104 0.07741 15 R15 0.00549 -0.00132 0.00118 0.08443 16 R16 0.00570 -0.00030 0.00006 0.08648 17 A1 -0.09832 0.01310 -0.00115 0.09128 18 A2 -0.04597 0.00337 -0.00083 0.09490 19 A3 0.04850 -0.02458 0.00007 0.10131 20 A4 -0.05869 0.00510 -0.00001 0.11179 21 A5 0.16864 0.00758 -0.00001 0.12303 22 A6 -0.01511 -0.00214 -0.00007 0.15835 23 A7 0.00116 0.00727 0.00025 0.16023 24 A8 0.01412 0.00520 -0.00041 0.19043 25 A9 -0.01546 -0.01138 -0.00054 0.20135 26 A10 0.01745 0.00718 -0.00071 0.22162 27 A11 -0.02220 -0.00564 0.00404 0.24199 28 A12 0.00469 -0.00099 -0.00363 0.25266 29 A13 -0.03884 0.00069 0.00296 0.26683 30 A14 -0.07569 -0.01534 -0.00019 0.36016 31 A15 0.01504 0.02584 0.00001 0.36020 32 A16 -0.06131 -0.00088 -0.00033 0.36185 33 A17 0.00631 -0.00267 -0.00042 0.36209 34 A18 0.15924 -0.00877 0.00018 0.36253 35 A19 0.13346 -0.01360 0.00002 0.36296 36 A20 0.02897 0.00815 0.00039 0.37230 37 A21 0.01494 0.00234 -0.00009 0.37244 38 A22 -0.07835 0.00209 -0.00006 0.37281 39 A23 -0.06990 0.00165 0.00040 0.37313 40 A24 -0.03081 -0.00099 0.00093 0.38072 41 A25 0.02116 0.01277 0.00037 0.41736 42 A26 0.16896 0.00564 0.00021 0.50472 43 A27 0.00295 -0.01244 0.000001000.00000 44 A28 0.01404 -0.00528 0.000001000.00000 45 A29 -0.01037 -0.00076 0.000001000.00000 46 A30 -0.20153 -0.00041 0.000001000.00000 47 D1 -0.28622 0.09142 0.000001000.00000 48 D2 -0.28122 0.06028 0.000001000.00000 49 D3 -0.13004 0.07547 0.000001000.00000 50 D4 -0.12504 0.04432 0.000001000.00000 51 D5 -0.11151 0.09440 0.000001000.00000 52 D6 -0.10651 0.06326 0.000001000.00000 53 D7 0.12327 -0.20293 0.000001000.00000 54 D8 0.11587 -0.20327 0.000001000.00000 55 D9 0.10784 -0.19695 0.000001000.00000 56 D10 0.14330 -0.19677 0.000001000.00000 57 D11 0.13590 -0.19711 0.000001000.00000 58 D12 0.12786 -0.19079 0.000001000.00000 59 D13 0.15928 -0.18762 0.000001000.00000 60 D14 0.15187 -0.18796 0.000001000.00000 61 D15 0.14384 -0.18164 0.000001000.00000 62 D16 0.03691 -0.00834 0.000001000.00000 63 D17 0.03487 0.00969 0.000001000.00000 64 D18 0.03148 0.02348 0.000001000.00000 65 D19 0.02945 0.04151 0.000001000.00000 66 D20 0.02490 -0.03731 0.000001000.00000 67 D21 0.17733 -0.02648 0.000001000.00000 68 D22 0.01827 -0.02271 0.000001000.00000 69 D23 0.02318 -0.01945 0.000001000.00000 70 D24 0.17562 -0.00862 0.000001000.00000 71 D25 0.01655 -0.00485 0.000001000.00000 72 D26 0.03851 -0.12114 0.000001000.00000 73 D27 -0.10127 -0.12596 0.000001000.00000 74 D28 0.04242 -0.12211 0.000001000.00000 75 D29 0.00420 -0.10511 0.000001000.00000 76 D30 -0.13558 -0.10993 0.000001000.00000 77 D31 0.00810 -0.10608 0.000001000.00000 78 D32 0.02753 -0.11289 0.000001000.00000 79 D33 -0.11225 -0.11771 0.000001000.00000 80 D34 0.03143 -0.11387 0.000001000.00000 81 D35 -0.09881 0.22064 0.000001000.00000 82 D36 0.13481 0.23228 0.000001000.00000 83 D37 -0.11048 0.22806 0.000001000.00000 84 D38 -0.22931 0.23525 0.000001000.00000 85 D39 0.00432 0.24689 0.000001000.00000 86 D40 -0.24098 0.24266 0.000001000.00000 87 D41 -0.07308 0.23227 0.000001000.00000 88 D42 0.16055 0.24391 0.000001000.00000 89 D43 -0.08475 0.23968 0.000001000.00000 RFO step: Lambda0=4.250533888D-04 Lambda=-1.18211474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11107448 RMS(Int)= 0.07581711 Iteration 2 RMS(Cart)= 0.07027301 RMS(Int)= 0.00549995 Iteration 3 RMS(Cart)= 0.00366750 RMS(Int)= 0.00446182 Iteration 4 RMS(Cart)= 0.00000320 RMS(Int)= 0.00446182 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00446182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05672 -0.00013 0.00000 0.00033 0.00033 2.05704 R2 2.85086 0.00080 0.00000 0.00457 0.00514 2.85600 R3 2.08173 -0.00028 0.00000 -0.00201 -0.00201 2.07973 R4 2.07007 0.00019 0.00000 0.00040 0.00040 2.07047 R5 2.93512 0.00212 0.00000 0.01828 0.01450 2.94961 R6 2.52693 0.00056 0.00000 0.00061 0.00305 2.52998 R7 2.05565 0.00016 0.00000 0.00190 0.00190 2.05754 R8 2.85558 -0.00044 0.00000 -0.01448 -0.01215 2.84343 R9 2.07090 -0.00004 0.00000 0.00224 0.00224 2.07313 R10 2.08293 -0.00043 0.00000 0.00148 0.00148 2.08441 R11 2.91283 0.00237 0.00000 -0.00531 -0.00315 2.90969 R12 2.07064 0.00025 0.00000 0.00095 0.00095 2.07158 R13 2.07196 0.00008 0.00000 0.00119 0.00119 2.07315 R14 2.94715 -0.00475 0.00000 -0.02728 -0.03056 2.91659 R15 2.07062 0.00016 0.00000 0.00384 0.00384 2.07445 R16 2.07252 0.00022 0.00000 0.00056 0.00056 2.07308 A1 1.89065 -0.00030 0.00000 -0.02057 -0.01412 1.87654 A2 1.94775 0.00004 0.00000 -0.01525 -0.01184 1.93591 A3 1.96385 0.00017 0.00000 0.05257 0.03559 1.99944 A4 1.84520 -0.00001 0.00000 -0.01132 -0.01370 1.83149 A5 1.89166 -0.00027 0.00000 -0.01128 -0.00912 1.88254 A6 1.91979 0.00033 0.00000 0.00128 0.00877 1.92856 A7 2.08850 -0.00005 0.00000 -0.02283 -0.02008 2.06842 A8 2.12269 0.00024 0.00000 -0.01749 -0.01433 2.10836 A9 2.07131 -0.00017 0.00000 0.03841 0.03140 2.10271 A10 2.12600 0.00009 0.00000 -0.02635 -0.02349 2.10251 A11 2.06271 -0.00027 0.00000 0.03162 0.02576 2.08846 A12 2.09394 0.00016 0.00000 -0.00572 -0.00286 2.09108 A13 1.95361 -0.00035 0.00000 -0.01262 -0.00992 1.94369 A14 1.93114 -0.00100 0.00000 0.01928 0.01877 1.94990 A15 1.88856 0.00106 0.00000 -0.01543 -0.01922 1.86934 A16 1.85734 0.00017 0.00000 -0.00616 -0.00662 1.85072 A17 1.92581 0.00045 0.00000 -0.00098 0.00057 1.92638 A18 1.90725 -0.00037 0.00000 0.01717 0.01753 1.92478 A19 1.89861 0.00059 0.00000 0.02308 0.02917 1.92777 A20 1.89190 0.00025 0.00000 -0.01380 -0.00639 1.88551 A21 1.97313 0.00064 0.00000 0.01591 -0.00601 1.96711 A22 1.84709 0.00055 0.00000 -0.00045 -0.00381 1.84327 A23 1.90636 -0.00085 0.00000 -0.00951 -0.00163 1.90473 A24 1.94208 -0.00115 0.00000 -0.01537 -0.01062 1.93146 A25 1.95245 0.00046 0.00000 0.00527 -0.00945 1.94301 A26 1.87575 -0.00012 0.00000 -0.01035 -0.00546 1.87029 A27 1.92215 0.00098 0.00000 0.01626 0.02044 1.94259 A28 1.91324 -0.00078 0.00000 0.00385 0.00615 1.91939 A29 1.94051 -0.00097 0.00000 -0.01635 -0.01009 1.93042 A30 1.85608 0.00045 0.00000 0.00126 -0.00100 1.85507 D1 1.79959 0.00002 0.00000 -0.23568 -0.23458 1.56501 D2 -1.30266 -0.00056 0.00000 -0.18084 -0.18233 -1.48499 D3 -0.22473 0.00020 0.00000 -0.20100 -0.20354 -0.42826 D4 2.95621 -0.00038 0.00000 -0.14617 -0.15128 2.80492 D5 -2.39266 -0.00041 0.00000 -0.23093 -0.23358 -2.62624 D6 0.78827 -0.00098 0.00000 -0.17609 -0.18133 0.60695 D7 1.57154 0.00015 0.00000 0.38957 0.38726 1.95880 D8 -2.71097 0.00123 0.00000 0.39382 0.39465 -2.31632 D9 -0.54931 0.00039 0.00000 0.37483 0.37248 -0.17683 D10 -2.62130 -0.00030 0.00000 0.38897 0.38550 -2.23580 D11 -0.62062 0.00079 0.00000 0.39322 0.39288 -0.22773 D12 1.54104 -0.00006 0.00000 0.37423 0.37072 1.91176 D13 -0.61177 -0.00029 0.00000 0.36987 0.36877 -0.24300 D14 1.38892 0.00080 0.00000 0.37412 0.37615 1.76507 D15 -2.73261 -0.00005 0.00000 0.35513 0.35398 -2.37863 D16 0.01362 0.00005 0.00000 0.00848 0.00718 0.02081 D17 3.12003 -0.00051 0.00000 -0.00634 -0.00880 3.11123 D18 3.11507 0.00063 0.00000 -0.04756 -0.04638 3.06869 D19 -0.06170 0.00007 0.00000 -0.06239 -0.06236 -0.12407 D20 -2.96216 0.00019 0.00000 0.12950 0.13042 -2.83175 D21 1.25261 0.00088 0.00000 0.13264 0.13285 1.38546 D22 -0.83639 0.00125 0.00000 0.10980 0.11239 -0.72400 D23 0.14492 -0.00036 0.00000 0.11451 0.11410 0.25902 D24 -1.92350 0.00032 0.00000 0.11764 0.11654 -1.80696 D25 2.27069 0.00070 0.00000 0.09480 0.09607 2.36676 D26 0.98738 -0.00106 0.00000 0.11315 0.10907 1.09645 D27 -1.11356 -0.00029 0.00000 0.11196 0.11061 -1.00294 D28 -3.12843 -0.00127 0.00000 0.10771 0.10414 -3.02429 D29 3.13016 -0.00052 0.00000 0.08684 0.08498 -3.06804 D30 1.02922 0.00025 0.00000 0.08565 0.08652 1.11575 D31 -0.98565 -0.00073 0.00000 0.08140 0.08005 -0.90560 D32 -1.11658 -0.00027 0.00000 0.08895 0.08771 -1.02887 D33 3.06567 0.00049 0.00000 0.08776 0.08925 -3.12826 D34 1.05080 -0.00048 0.00000 0.08351 0.08278 1.13358 D35 -0.30509 0.00089 0.00000 -0.33885 -0.33854 -0.64362 D36 1.77384 0.00052 0.00000 -0.34591 -0.34728 1.42656 D37 -2.46215 0.00000 0.00000 -0.35181 -0.35080 -2.81295 D38 -2.42155 0.00031 0.00000 -0.37213 -0.37060 -2.79215 D39 -0.34263 -0.00006 0.00000 -0.37919 -0.37935 -0.72197 D40 1.70456 -0.00058 0.00000 -0.38508 -0.38286 1.32170 D41 1.82876 0.00083 0.00000 -0.35682 -0.35888 1.46988 D42 -2.37550 0.00045 0.00000 -0.36388 -0.36762 -2.74312 D43 -0.32831 -0.00007 0.00000 -0.36978 -0.37114 -0.69945 Item Value Threshold Converged? Maximum Force 0.004752 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.753447 0.001800 NO RMS Displacement 0.174993 0.001200 NO Predicted change in Energy= 4.456639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.269155 1.137504 1.529735 2 6 0 -0.433354 1.431501 -0.582054 3 6 0 -0.007376 0.614552 0.615967 4 1 0 0.470877 1.657747 -1.167185 5 1 0 -0.820680 2.408298 -0.271751 6 6 0 0.127990 -0.713832 0.518585 7 1 0 0.499719 -1.294121 1.361543 8 6 0 -0.298898 -1.415347 -0.742251 9 1 0 -0.427765 -2.492120 -0.576479 10 1 0 0.457130 -1.318079 -1.539510 11 6 0 -1.448718 0.716073 -1.527311 12 1 0 -2.424825 1.213450 -1.487805 13 1 0 -1.096514 0.838514 -2.559063 14 6 0 -1.628403 -0.778546 -1.186884 15 1 0 -2.335699 -0.891235 -0.354961 16 1 0 -2.064333 -1.318348 -2.036615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.244906 0.000000 3 C 1.088541 1.511329 0.000000 4 H 2.754038 1.100545 2.120522 0.000000 5 H 2.459270 1.095646 2.160331 1.741622 0.000000 6 C 2.114189 2.475675 1.338809 2.929809 3.357425 7 H 2.448315 3.475228 2.110938 3.887007 4.256643 8 C 3.464340 2.854520 2.459721 3.196408 3.887658 9 H 4.253940 3.923629 3.354112 4.286944 4.925580 10 H 3.935161 3.044647 2.932049 2.999059 4.138345 11 C 3.531886 1.560869 2.584842 2.168244 2.198746 12 H 4.045843 2.198611 3.260152 2.947081 2.340883 13 H 4.321194 2.167944 3.364104 2.250596 2.787849 14 C 3.827792 2.584235 2.796198 3.216035 3.412603 15 H 3.801727 3.010912 2.937887 3.877355 3.631684 16 H 4.918864 3.512479 3.873417 4.005039 4.306891 6 7 8 9 10 6 C 0.000000 7 H 1.088805 0.000000 8 C 1.504681 2.253538 0.000000 9 H 2.161097 2.459951 1.097055 0.000000 10 H 2.170070 2.901465 1.103024 1.757510 0.000000 11 C 2.952342 4.022781 2.545851 3.498419 2.787505 12 H 3.775828 4.791623 3.462078 4.306972 3.836271 13 H 3.658020 4.739963 3.002813 3.933319 2.846787 14 C 2.449026 3.359941 1.539740 2.179556 2.182863 15 H 2.619984 3.338907 2.138515 2.500423 3.063535 16 H 3.420638 4.257044 2.191243 2.487587 2.569998 11 12 13 14 15 11 C 0.000000 12 H 1.096234 0.000000 13 H 1.097066 1.747163 0.000000 14 C 1.543393 2.166307 2.186473 0.000000 15 H 2.178205 2.391856 3.063605 1.097753 0.000000 16 H 2.185691 2.615559 2.421091 1.097025 1.756139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039830 2.470467 -0.569486 2 6 0 1.220597 0.786341 0.214509 3 6 0 -0.071248 1.440726 -0.217963 4 1 0 1.350469 0.987560 1.288680 5 1 0 2.081154 1.262736 -0.268120 6 6 0 -1.238625 0.802175 -0.069998 7 1 0 -2.175037 1.299112 -0.318357 8 6 0 -1.250175 -0.633576 0.380058 9 1 0 -2.211997 -1.113465 0.160667 10 1 0 -1.107775 -0.720766 1.470370 11 6 0 1.265204 -0.760206 0.008318 12 1 0 1.992460 -1.022218 -0.768971 13 1 0 1.643589 -1.215190 0.932096 14 6 0 -0.110475 -1.351267 -0.366136 15 1 0 -0.294534 -1.221354 -1.440523 16 1 0 -0.130171 -2.432047 -0.179083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6751353 4.5444852 2.6008196 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4171038981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 -0.002369 0.002023 0.033679 Ang= -3.88 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638986957 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000398609 0.000312573 -0.000149660 2 6 -0.000460131 0.002971580 0.000633579 3 6 0.002774277 -0.002208124 -0.002905446 4 1 0.000311779 0.000747997 0.000788064 5 1 -0.000770638 -0.000014854 0.001114734 6 6 0.003654590 0.003613884 0.003548468 7 1 -0.000336912 -0.000562413 -0.000427737 8 6 -0.003281102 -0.003334998 0.000450058 9 1 0.000200689 0.000417583 0.000803563 10 1 -0.000586104 0.000628332 0.000706802 11 6 -0.000712590 -0.002208903 0.001870329 12 1 0.000127148 0.000303554 0.001208920 13 1 -0.000381991 -0.002912103 -0.000284509 14 6 -0.001067297 0.000101903 -0.004940045 15 1 0.000044893 0.001194433 -0.000773109 16 1 0.000881997 0.000949555 -0.001644012 ------------------------------------------------------------------- Cartesian Forces: Max 0.004940045 RMS 0.001760591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003575457 RMS 0.001028887 Search for a saddle point. Step number 66 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 50 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00002 0.00418 0.01090 0.01390 0.02040 Eigenvalues --- 0.03144 0.03235 0.04066 0.04645 0.04909 Eigenvalues --- 0.05276 0.05813 0.06239 0.07672 0.08419 Eigenvalues --- 0.08599 0.09041 0.09641 0.10145 0.11196 Eigenvalues --- 0.12420 0.15820 0.15966 0.19026 0.19881 Eigenvalues --- 0.22180 0.24428 0.25536 0.26767 0.36016 Eigenvalues --- 0.36020 0.36185 0.36211 0.36255 0.36297 Eigenvalues --- 0.37230 0.37244 0.37288 0.37314 0.38473 Eigenvalues --- 0.41854 0.504871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D14 D8 D10 D13 1 0.24438 0.24360 0.24019 0.23814 0.23736 D12 D15 D7 D9 D39 1 0.23663 0.23585 0.23395 0.23244 -0.18109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00327 0.00073 0.00097 -0.00002 2 R2 0.05363 0.00102 -0.00270 0.00418 3 R3 -0.00160 -0.00124 -0.00174 0.01090 4 R4 -0.00169 0.00169 0.00114 0.01390 5 R5 -0.17271 0.00587 -0.00074 0.02040 6 R6 -0.03012 0.00049 -0.00065 0.03144 7 R7 -0.00324 0.00046 0.00038 0.03235 8 R8 0.04226 -0.00064 0.00045 0.04066 9 R9 -0.00156 0.00106 -0.00045 0.04645 10 R10 -0.00138 0.00007 -0.00059 0.04909 11 R11 -0.19291 -0.00469 0.00265 0.05276 12 R12 0.00234 0.00003 0.00146 0.05813 13 R13 0.00241 -0.00015 0.00354 0.06239 14 R14 -0.01529 -0.01359 -0.00006 0.07672 15 R15 0.00247 0.00089 0.00169 0.08419 16 R16 0.00241 0.00061 0.00063 0.08599 17 A1 -0.07068 -0.00563 -0.00163 0.09041 18 A2 -0.03951 -0.01283 -0.00088 0.09641 19 A3 0.03334 0.01126 0.00128 0.10145 20 A4 -0.04364 -0.00607 0.00049 0.11196 21 A5 0.12429 0.00595 -0.00101 0.12420 22 A6 -0.00706 0.00601 0.00096 0.15820 23 A7 -0.00043 -0.01943 0.00054 0.15966 24 A8 0.00806 -0.00932 -0.00247 0.19026 25 A9 -0.00751 0.02760 -0.00068 0.19881 26 A10 0.01172 -0.01036 -0.00236 0.22180 27 A11 -0.01683 0.01678 0.00281 0.24428 28 A12 0.00488 -0.00608 -0.00248 0.25536 29 A13 -0.03166 -0.00282 0.00113 0.26767 30 A14 -0.05319 0.00324 -0.00003 0.36016 31 A15 0.00664 0.00053 -0.00017 0.36020 32 A16 -0.04486 -0.00280 -0.00011 0.36185 33 A17 0.01089 -0.00278 -0.00088 0.36211 34 A18 0.11483 0.00466 0.00034 0.36255 35 A19 0.10204 0.00608 -0.00051 0.36297 36 A20 0.02553 0.00538 0.00012 0.37230 37 A21 0.00202 -0.00116 0.00005 0.37244 38 A22 -0.05842 -0.00003 -0.00090 0.37288 39 A23 -0.04725 -0.00163 0.00006 0.37314 40 A24 -0.02638 -0.00852 -0.00119 0.38473 41 A25 0.00910 -0.00654 0.00386 0.41854 42 A26 0.15887 0.00324 -0.00121 0.50487 43 A27 -0.03034 0.00574 0.000001000.00000 44 A28 0.05475 -0.00249 0.000001000.00000 45 A29 0.01775 -0.00147 0.000001000.00000 46 A30 -0.21430 0.00200 0.000001000.00000 47 D1 -0.26725 -0.17893 0.000001000.00000 48 D2 -0.26916 -0.16422 0.000001000.00000 49 D3 -0.15524 -0.16190 0.000001000.00000 50 D4 -0.15715 -0.14719 0.000001000.00000 51 D5 -0.13915 -0.16833 0.000001000.00000 52 D6 -0.14107 -0.15362 0.000001000.00000 53 D7 0.16181 0.23395 0.000001000.00000 54 D8 0.16095 0.24019 0.000001000.00000 55 D9 0.14686 0.23244 0.000001000.00000 56 D10 0.18143 0.23814 0.000001000.00000 57 D11 0.18056 0.24438 0.000001000.00000 58 D12 0.16648 0.23663 0.000001000.00000 59 D13 0.19483 0.23736 0.000001000.00000 60 D14 0.19396 0.24360 0.000001000.00000 61 D15 0.17988 0.23585 0.000001000.00000 62 D16 0.04650 -0.00278 0.000001000.00000 63 D17 0.04137 0.00487 0.000001000.00000 64 D18 0.04799 -0.01830 0.000001000.00000 65 D19 0.04285 -0.01066 0.000001000.00000 66 D20 0.01798 0.08300 0.000001000.00000 67 D21 0.13074 0.08627 0.000001000.00000 68 D22 0.01685 0.07826 0.000001000.00000 69 D23 0.01308 0.09046 0.000001000.00000 70 D24 0.12584 0.09373 0.000001000.00000 71 D25 0.01196 0.08572 0.000001000.00000 72 D26 0.03626 0.01846 0.000001000.00000 73 D27 -0.13650 0.02329 0.000001000.00000 74 D28 0.04376 0.01595 0.000001000.00000 75 D29 0.00824 0.01372 0.000001000.00000 76 D30 -0.16452 0.01855 0.000001000.00000 77 D31 0.01574 0.01122 0.000001000.00000 78 D32 0.02910 0.01143 0.000001000.00000 79 D33 -0.14366 0.01626 0.000001000.00000 80 D34 0.03660 0.00892 0.000001000.00000 81 D35 -0.12593 -0.17360 0.000001000.00000 82 D36 0.11248 -0.17528 0.000001000.00000 83 D37 -0.10620 -0.17522 0.000001000.00000 84 D38 -0.22398 -0.17941 0.000001000.00000 85 D39 0.01444 -0.18109 0.000001000.00000 86 D40 -0.20424 -0.18104 0.000001000.00000 87 D41 -0.11058 -0.17358 0.000001000.00000 88 D42 0.12783 -0.17526 0.000001000.00000 89 D43 -0.09085 -0.17521 0.000001000.00000 RFO step: Lambda0=9.628771132D-04 Lambda=-2.15156686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09576432 RMS(Int)= 0.01886505 Iteration 2 RMS(Cart)= 0.01713242 RMS(Int)= 0.00186374 Iteration 3 RMS(Cart)= 0.00025059 RMS(Int)= 0.00184701 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00184701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 -0.00008 0.00000 -0.00005 -0.00005 2.05699 R2 2.85600 0.00008 0.00000 -0.00410 -0.00338 2.85262 R3 2.07973 0.00000 0.00000 0.00048 0.00048 2.08021 R4 2.07047 0.00057 0.00000 0.00115 0.00115 2.07162 R5 2.94961 0.00234 0.00000 -0.00025 -0.00142 2.94819 R6 2.52998 -0.00068 0.00000 -0.00362 -0.00235 2.52763 R7 2.05754 -0.00015 0.00000 -0.00122 -0.00122 2.05633 R8 2.84343 0.00358 0.00000 0.00864 0.00926 2.85269 R9 2.07313 -0.00031 0.00000 -0.00164 -0.00164 2.07149 R10 2.08441 -0.00086 0.00000 -0.00224 -0.00224 2.08218 R11 2.90969 0.00102 0.00000 0.00579 0.00604 2.91573 R12 2.07158 0.00007 0.00000 -0.00026 -0.00026 2.07132 R13 2.07315 -0.00018 0.00000 -0.00109 -0.00109 2.07206 R14 2.91659 -0.00324 0.00000 0.00844 0.00697 2.92356 R15 2.07445 -0.00074 0.00000 -0.00288 -0.00288 2.07157 R16 2.07308 0.00046 0.00000 0.00006 0.00006 2.07314 A1 1.87654 -0.00077 0.00000 0.00403 0.00634 1.88287 A2 1.93591 0.00030 0.00000 0.00109 0.00202 1.93793 A3 1.99944 -0.00072 0.00000 -0.01103 -0.01640 1.98305 A4 1.83149 -0.00007 0.00000 0.00652 0.00585 1.83735 A5 1.88254 0.00058 0.00000 0.00785 0.00801 1.89055 A6 1.92856 0.00069 0.00000 -0.00627 -0.00342 1.92514 A7 2.06842 -0.00103 0.00000 0.00143 0.00164 2.07005 A8 2.10836 -0.00006 0.00000 0.00541 0.00572 2.11408 A9 2.10271 0.00116 0.00000 -0.00273 -0.00434 2.09836 A10 2.10251 0.00129 0.00000 0.01243 0.01325 2.11576 A11 2.08846 -0.00108 0.00000 -0.00543 -0.00713 2.08134 A12 2.09108 -0.00024 0.00000 -0.00686 -0.00603 2.08504 A13 1.94369 -0.00013 0.00000 0.00044 0.00140 1.94508 A14 1.94990 -0.00147 0.00000 -0.02397 -0.02323 1.92667 A15 1.86934 0.00166 0.00000 0.03838 0.03535 1.90469 A16 1.85072 0.00058 0.00000 0.00216 0.00165 1.85237 A17 1.92638 0.00028 0.00000 -0.00307 -0.00184 1.92454 A18 1.92478 -0.00097 0.00000 -0.01526 -0.01485 1.90993 A19 1.92777 -0.00065 0.00000 -0.02550 -0.02287 1.90490 A20 1.88551 0.00038 0.00000 0.00746 0.01036 1.89587 A21 1.96711 0.00204 0.00000 0.03460 0.02577 1.99288 A22 1.84327 0.00091 0.00000 0.00558 0.00420 1.84747 A23 1.90473 -0.00078 0.00000 -0.01036 -0.00685 1.89788 A24 1.93146 -0.00199 0.00000 -0.01384 -0.01222 1.91924 A25 1.94301 -0.00044 0.00000 0.02982 0.02221 1.96522 A26 1.87029 0.00016 0.00000 0.00040 0.00289 1.87318 A27 1.94259 0.00106 0.00000 -0.01565 -0.01332 1.92927 A28 1.91939 -0.00126 0.00000 -0.01533 -0.01364 1.90575 A29 1.93042 -0.00002 0.00000 -0.00998 -0.00720 1.92322 A30 1.85507 0.00051 0.00000 0.00977 0.00852 1.86359 D1 1.56501 -0.00028 0.00000 0.12025 0.12039 1.68539 D2 -1.48499 -0.00111 0.00000 0.06922 0.06817 -1.41683 D3 -0.42826 0.00007 0.00000 0.10966 0.10875 -0.31951 D4 2.80492 -0.00076 0.00000 0.05863 0.05653 2.86145 D5 -2.62624 -0.00054 0.00000 0.12613 0.12466 -2.50158 D6 0.60695 -0.00137 0.00000 0.07511 0.07244 0.67938 D7 1.95880 0.00083 0.00000 -0.21727 -0.21825 1.74055 D8 -2.31632 0.00178 0.00000 -0.22001 -0.21974 -2.53606 D9 -0.17683 0.00086 0.00000 -0.20965 -0.21046 -0.38730 D10 -2.23580 -0.00019 0.00000 -0.21354 -0.21498 -2.45077 D11 -0.22773 0.00077 0.00000 -0.21628 -0.21647 -0.44420 D12 1.91176 -0.00015 0.00000 -0.20592 -0.20719 1.70456 D13 -0.24300 0.00041 0.00000 -0.20470 -0.20536 -0.44836 D14 1.76507 0.00137 0.00000 -0.20744 -0.20685 1.55822 D15 -2.37863 0.00045 0.00000 -0.19708 -0.19757 -2.57620 D16 0.02081 -0.00033 0.00000 -0.01210 -0.01267 0.00814 D17 3.11123 -0.00098 0.00000 -0.00920 -0.01082 3.10042 D18 3.06869 0.00047 0.00000 0.03988 0.04065 3.10935 D19 -0.12407 -0.00018 0.00000 0.04278 0.04251 -0.08156 D20 -2.83175 -0.00005 0.00000 -0.05013 -0.04907 -2.88081 D21 1.38546 0.00027 0.00000 -0.03733 -0.03696 1.34850 D22 -0.72400 0.00128 0.00000 -0.02912 -0.02719 -0.75120 D23 0.25902 -0.00065 0.00000 -0.04667 -0.04667 0.21234 D24 -1.80696 -0.00032 0.00000 -0.03388 -0.03456 -1.84152 D25 2.36676 0.00068 0.00000 -0.02567 -0.02480 2.34196 D26 1.09645 -0.00219 0.00000 -0.12728 -0.12820 0.96825 D27 -1.00294 -0.00049 0.00000 -0.12625 -0.12647 -1.12942 D28 -3.02429 -0.00176 0.00000 -0.12987 -0.13124 3.12766 D29 -3.06804 -0.00115 0.00000 -0.10463 -0.10493 3.11022 D30 1.11575 0.00055 0.00000 -0.10361 -0.10320 1.01255 D31 -0.90560 -0.00072 0.00000 -0.10723 -0.10796 -1.01356 D32 -1.02887 -0.00086 0.00000 -0.11304 -0.11284 -1.14170 D33 -3.12826 0.00084 0.00000 -0.11202 -0.11111 3.04381 D34 1.13358 -0.00043 0.00000 -0.11563 -0.11587 1.01771 D35 -0.64362 0.00125 0.00000 0.23954 0.23972 -0.40391 D36 1.42656 0.00036 0.00000 0.24888 0.24832 1.67488 D37 -2.81295 0.00021 0.00000 0.24554 0.24629 -2.56667 D38 -2.79215 0.00124 0.00000 0.25602 0.25655 -2.53561 D39 -0.72197 0.00035 0.00000 0.26536 0.26516 -0.45682 D40 1.32170 0.00020 0.00000 0.26202 0.26312 1.58482 D41 1.46988 0.00172 0.00000 0.26320 0.26226 1.73214 D42 -2.74312 0.00083 0.00000 0.27254 0.27087 -2.47225 D43 -0.69945 0.00068 0.00000 0.26920 0.26883 -0.43062 Item Value Threshold Converged? Maximum Force 0.003575 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.480064 0.001800 NO RMS Displacement 0.108388 0.001200 NO Predicted change in Energy=-4.385607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.261603 1.182080 1.516859 2 6 0 -0.383537 1.420395 -0.619488 3 6 0 0.015541 0.636800 0.607474 4 1 0 0.510310 1.537593 -1.251197 5 1 0 -0.685302 2.440328 -0.354072 6 6 0 0.106278 -0.696643 0.554819 7 1 0 0.421197 -1.275251 1.420922 8 6 0 -0.296610 -1.414012 -0.710841 9 1 0 -0.425947 -2.488811 -0.538494 10 1 0 0.492670 -1.319069 -1.473780 11 6 0 -1.496280 0.730030 -1.467520 12 1 0 -2.463517 1.189639 -1.233767 13 1 0 -1.311783 0.942950 -2.527193 14 6 0 -1.605453 -0.797335 -1.246841 15 1 0 -2.388569 -0.999454 -0.506847 16 1 0 -1.912294 -1.293228 -2.176075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.244321 0.000000 3 C 1.088512 1.509542 0.000000 4 H 2.801853 1.100797 2.123884 0.000000 5 H 2.445444 1.096253 2.160662 1.746211 0.000000 6 C 2.116423 2.469973 1.337564 2.901163 3.360546 7 H 2.464376 3.475252 2.117119 3.880754 4.263856 8 C 3.466114 2.837211 2.457890 3.107262 3.890283 9 H 4.262938 3.910275 3.358214 4.194813 4.939402 10 H 3.905517 3.000369 2.895633 2.865374 4.095660 11 C 3.492996 1.560115 2.569025 2.173788 2.196035 12 H 3.871986 2.181032 3.137120 2.994165 2.345236 13 H 4.345928 2.174611 3.417844 2.302562 2.712393 14 C 3.878404 2.608635 2.850061 3.150930 3.482266 15 H 3.984706 3.144600 3.114286 3.923539 3.841426 16 H 4.948812 3.481927 3.897397 3.839005 4.331818 6 7 8 9 10 6 C 0.000000 7 H 1.088161 0.000000 8 C 1.509580 2.253645 0.000000 9 H 2.165748 2.455543 1.096186 0.000000 10 H 2.156832 2.895916 1.101841 1.756962 0.000000 11 C 2.948464 4.005117 2.570737 3.517050 2.855655 12 H 3.655263 4.630835 3.427527 4.262170 3.884619 13 H 3.768019 4.848840 3.144040 4.064064 3.079361 14 C 2.487196 3.384180 1.542938 2.180386 2.173898 15 H 2.728203 3.418646 2.142374 2.463955 3.055921 16 H 3.447946 4.287644 2.184476 2.514025 2.505542 11 12 13 14 15 11 C 0.000000 12 H 1.096097 0.000000 13 H 1.096486 1.749371 0.000000 14 C 1.547082 2.164373 2.180398 0.000000 15 H 2.170296 2.307847 3.002366 1.096227 0.000000 16 H 2.183734 2.712273 2.341878 1.097059 1.760530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.048151 2.469136 -0.589031 2 6 0 1.223756 0.757992 0.263565 3 6 0 -0.030842 1.452636 -0.207787 4 1 0 1.285857 0.877041 1.356143 5 1 0 2.119110 1.251562 -0.132036 6 6 0 -1.216105 0.840213 -0.112045 7 1 0 -2.134206 1.337050 -0.419191 8 6 0 -1.271179 -0.588599 0.371996 9 1 0 -2.243047 -1.047574 0.156495 10 1 0 -1.149863 -0.628109 1.466425 11 6 0 1.255676 -0.766535 -0.066215 12 1 0 1.868390 -0.928061 -0.960598 13 1 0 1.770402 -1.290271 0.748057 14 6 0 -0.139151 -1.393895 -0.299322 15 1 0 -0.348640 -1.417063 -1.375097 16 1 0 -0.149081 -2.434581 0.047682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6290790 4.5458413 2.5812215 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9736468205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.17D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.003343 -0.000243 0.010255 Ang= 1.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639302355 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000643705 -0.000116019 -0.000073716 2 6 0.000036598 -0.000190376 -0.000523438 3 6 0.000032686 -0.000549187 0.000260563 4 1 0.000080647 0.000193623 -0.000033485 5 1 -0.000548407 -0.000484237 0.000230299 6 6 -0.000934474 0.001019164 -0.000276192 7 1 0.000230087 0.000058706 -0.000003791 8 6 0.000077256 -0.000581134 -0.000313873 9 1 -0.000080774 0.000150953 0.000499492 10 1 0.000168092 -0.000200618 -0.000119870 11 6 -0.000549758 0.000722000 -0.000008585 12 1 -0.000010564 -0.000057278 0.000007370 13 1 0.000633875 0.000021061 0.000046709 14 6 0.000331892 0.000277257 0.000295848 15 1 -0.000213916 -0.000410585 -0.000090143 16 1 0.000103054 0.000146668 0.000102812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019164 RMS 0.000364247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818940 RMS 0.000199182 Search for a saddle point. Step number 67 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 51 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00049 0.00423 0.01068 0.01374 0.02043 Eigenvalues --- 0.03086 0.03202 0.04117 0.04646 0.04870 Eigenvalues --- 0.05209 0.05844 0.06144 0.07789 0.08569 Eigenvalues --- 0.08786 0.09253 0.09672 0.10272 0.11293 Eigenvalues --- 0.12418 0.15819 0.16025 0.19374 0.20267 Eigenvalues --- 0.22196 0.24349 0.25446 0.26770 0.36016 Eigenvalues --- 0.36020 0.36184 0.36211 0.36254 0.36295 Eigenvalues --- 0.37231 0.37243 0.37288 0.37314 0.38361 Eigenvalues --- 0.41773 0.505611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D11 D13 D12 D14 1 0.25032 0.24876 0.24480 0.24364 0.24324 D7 D15 D8 D9 D1 1 0.23874 0.23811 0.23718 0.23206 -0.18186 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00288 0.00064 0.00054 -0.00049 2 R2 0.05982 0.00047 -0.00067 0.00423 3 R3 -0.00025 -0.00168 -0.00023 0.01068 4 R4 -0.00055 0.00225 0.00004 0.01374 5 R5 -0.20276 0.01006 0.00011 0.02043 6 R6 -0.03561 0.00031 0.00034 0.03086 7 R7 -0.00293 0.00046 0.00013 0.03202 8 R8 0.05026 -0.00202 0.00005 0.04117 9 R9 -0.00056 0.00134 -0.00002 0.04646 10 R10 -0.00009 -0.00027 0.00042 0.04870 11 R11 -0.22521 -0.00544 -0.00013 0.05209 12 R12 0.00409 0.00006 0.00022 0.05844 13 R13 0.00415 -0.00019 0.00025 0.06144 14 R14 -0.01827 -0.01237 -0.00030 0.07789 15 R15 0.00411 0.00044 -0.00031 0.08569 16 R16 0.00424 0.00091 0.00001 0.08786 17 A1 -0.08697 -0.00533 0.00032 0.09253 18 A2 -0.04251 -0.01707 0.00001 0.09672 19 A3 0.04200 0.02117 -0.00019 0.10272 20 A4 -0.05238 -0.00823 -0.00017 0.11293 21 A5 0.14804 0.00706 -0.00037 0.12418 22 A6 -0.01161 0.00064 -0.00007 0.15819 23 A7 0.00006 -0.02233 -0.00024 0.16025 24 A8 0.01176 -0.01104 0.00056 0.19374 25 A9 -0.01188 0.03286 0.00012 0.20267 26 A10 0.01483 -0.01055 0.00031 0.22196 27 A11 -0.01951 0.01866 -0.00052 0.24349 28 A12 0.00452 -0.00789 0.00026 0.25446 29 A13 -0.03592 -0.00353 -0.00001 0.26770 30 A14 -0.06742 0.00331 0.00000 0.36016 31 A15 0.01282 0.00666 0.00005 0.36020 32 A16 -0.05416 -0.00456 0.00015 0.36184 33 A17 0.00839 -0.00598 0.00018 0.36211 34 A18 0.13840 0.00389 -0.00023 0.36254 35 A19 0.11807 0.00061 0.00008 0.36295 36 A20 0.02771 0.00358 -0.00002 0.37231 37 A21 0.01147 0.01579 0.00000 0.37243 38 A22 -0.07002 -0.00322 0.00026 0.37288 39 A23 -0.06225 -0.00359 -0.00006 0.37314 40 A24 -0.03018 -0.01449 0.00018 0.38361 41 A25 0.01908 0.00318 -0.00028 0.41773 42 A26 0.16147 0.00004 -0.00082 0.50561 43 A27 -0.01222 0.00311 0.000001000.00000 44 A28 0.02840 -0.00439 0.000001000.00000 45 A29 -0.00003 -0.00575 0.000001000.00000 46 A30 -0.20461 0.00393 0.000001000.00000 47 D1 -0.27862 -0.18186 0.000001000.00000 48 D2 -0.27704 -0.16697 0.000001000.00000 49 D3 -0.14334 -0.15984 0.000001000.00000 50 D4 -0.14177 -0.14495 0.000001000.00000 51 D5 -0.12623 -0.16341 0.000001000.00000 52 D6 -0.12466 -0.14851 0.000001000.00000 53 D7 0.14594 0.23874 0.000001000.00000 54 D8 0.14089 0.23718 0.000001000.00000 55 D9 0.13063 0.23206 0.000001000.00000 56 D10 0.16558 0.25032 0.000001000.00000 57 D11 0.16052 0.24876 0.000001000.00000 58 D12 0.15027 0.24364 0.000001000.00000 59 D13 0.17976 0.24480 0.000001000.00000 60 D14 0.17470 0.24324 0.000001000.00000 61 D15 0.16445 0.23811 0.000001000.00000 62 D16 0.04039 -0.00468 0.000001000.00000 63 D17 0.03682 0.00060 0.000001000.00000 64 D18 0.03849 -0.02018 0.000001000.00000 65 D19 0.03492 -0.01490 0.000001000.00000 66 D20 0.02583 0.08809 0.000001000.00000 67 D21 0.15869 0.09386 0.000001000.00000 68 D22 0.02159 0.08279 0.000001000.00000 69 D23 0.02263 0.09319 0.000001000.00000 70 D24 0.15549 0.09895 0.000001000.00000 71 D25 0.01840 0.08789 0.000001000.00000 72 D26 0.03418 0.01473 0.000001000.00000 73 D27 -0.11959 0.01822 0.000001000.00000 74 D28 0.03887 0.01187 0.000001000.00000 75 D29 0.00329 0.01085 0.000001000.00000 76 D30 -0.15049 0.01435 0.000001000.00000 77 D31 0.00798 0.00799 0.000001000.00000 78 D32 0.02375 0.00416 0.000001000.00000 79 D33 -0.13003 0.00765 0.000001000.00000 80 D34 0.02844 0.00130 0.000001000.00000 81 D35 -0.11129 -0.16802 0.000001000.00000 82 D36 0.12212 -0.16891 0.000001000.00000 83 D37 -0.10915 -0.17006 0.000001000.00000 84 D38 -0.22532 -0.17693 0.000001000.00000 85 D39 0.00808 -0.17781 0.000001000.00000 86 D40 -0.22319 -0.17897 0.000001000.00000 87 D41 -0.08982 -0.16309 0.000001000.00000 88 D42 0.14358 -0.16397 0.000001000.00000 89 D43 -0.08769 -0.16513 0.000001000.00000 RFO step: Lambda0=3.495747372D-04 Lambda=-1.28852357D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06821909 RMS(Int)= 0.00258604 Iteration 2 RMS(Cart)= 0.00312898 RMS(Int)= 0.00068170 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00068169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00003 0.00000 -0.00006 -0.00006 2.05693 R2 2.85262 0.00009 0.00000 -0.00056 -0.00049 2.85214 R3 2.08021 0.00010 0.00000 0.00115 0.00115 2.08135 R4 2.07162 -0.00024 0.00000 -0.00177 -0.00177 2.06985 R5 2.94819 -0.00042 0.00000 -0.00902 -0.00962 2.93857 R6 2.52763 -0.00082 0.00000 -0.00200 -0.00159 2.52604 R7 2.05633 0.00003 0.00000 -0.00021 -0.00021 2.05611 R8 2.85269 -0.00011 0.00000 0.00182 0.00218 2.85488 R9 2.07149 -0.00006 0.00000 -0.00074 -0.00074 2.07075 R10 2.08218 0.00019 0.00000 0.00046 0.00046 2.08264 R11 2.91573 0.00002 0.00000 0.00241 0.00270 2.91843 R12 2.07132 -0.00001 0.00000 -0.00026 -0.00026 2.07106 R13 2.07206 0.00006 0.00000 0.00002 0.00002 2.07207 R14 2.92356 0.00034 0.00000 0.01122 0.01076 2.93432 R15 2.07157 0.00017 0.00000 0.00011 0.00011 2.07168 R16 2.07314 -0.00018 0.00000 -0.00087 -0.00087 2.07227 A1 1.88287 -0.00005 0.00000 0.00295 0.00374 1.88662 A2 1.93793 -0.00010 0.00000 0.00776 0.00853 1.94646 A3 1.98305 0.00026 0.00000 -0.01113 -0.01384 1.96921 A4 1.83735 0.00020 0.00000 0.00740 0.00703 1.84437 A5 1.89055 -0.00008 0.00000 -0.00216 -0.00173 1.88882 A6 1.92514 -0.00022 0.00000 -0.00346 -0.00235 1.92279 A7 2.07005 0.00024 0.00000 0.01280 0.01337 2.08343 A8 2.11408 -0.00016 0.00000 0.00515 0.00573 2.11982 A9 2.09836 -0.00008 0.00000 -0.01785 -0.01900 2.07936 A10 2.11576 -0.00026 0.00000 0.00433 0.00477 2.12053 A11 2.08134 0.00037 0.00000 -0.00577 -0.00672 2.07462 A12 2.08504 -0.00010 0.00000 0.00199 0.00243 2.08747 A13 1.94508 -0.00006 0.00000 -0.00255 -0.00212 1.94296 A14 1.92667 -0.00004 0.00000 -0.00208 -0.00227 1.92440 A15 1.90469 -0.00020 0.00000 0.00120 0.00080 1.90549 A16 1.85237 0.00002 0.00000 0.00318 0.00312 1.85549 A17 1.92454 0.00022 0.00000 -0.00009 0.00013 1.92467 A18 1.90993 0.00007 0.00000 0.00038 0.00038 1.91031 A19 1.90490 0.00018 0.00000 -0.00150 -0.00071 1.90419 A20 1.89587 -0.00026 0.00000 -0.00560 -0.00433 1.89154 A21 1.99288 -0.00026 0.00000 -0.00629 -0.00964 1.98325 A22 1.84747 0.00011 0.00000 0.00423 0.00370 1.85117 A23 1.89788 -0.00005 0.00000 -0.00075 0.00027 1.89815 A24 1.91924 0.00031 0.00000 0.01066 0.01158 1.93082 A25 1.96522 0.00015 0.00000 0.00585 0.00366 1.96888 A26 1.87318 -0.00001 0.00000 0.00049 0.00130 1.87448 A27 1.92927 -0.00014 0.00000 -0.00695 -0.00647 1.92280 A28 1.90575 -0.00001 0.00000 0.00302 0.00330 1.90905 A29 1.92322 0.00005 0.00000 0.00126 0.00226 1.92548 A30 1.86359 -0.00006 0.00000 -0.00408 -0.00442 1.85917 D1 1.68539 -0.00022 0.00000 0.08907 0.08934 1.77473 D2 -1.41683 -0.00019 0.00000 0.08624 0.08618 -1.33065 D3 -0.31951 -0.00037 0.00000 0.07437 0.07406 -0.24545 D4 2.86145 -0.00034 0.00000 0.07155 0.07090 2.93236 D5 -2.50158 -0.00019 0.00000 0.08141 0.08113 -2.42045 D6 0.67938 -0.00016 0.00000 0.07859 0.07797 0.75735 D7 1.74055 -0.00002 0.00000 -0.15672 -0.15697 1.58358 D8 -2.53606 0.00007 0.00000 -0.15553 -0.15530 -2.69136 D9 -0.38730 0.00009 0.00000 -0.15030 -0.15022 -0.53752 D10 -2.45077 0.00003 0.00000 -0.16155 -0.16209 -2.61287 D11 -0.44420 0.00012 0.00000 -0.16036 -0.16043 -0.60463 D12 1.70456 0.00014 0.00000 -0.15512 -0.15535 1.54921 D13 -0.44836 0.00010 0.00000 -0.15578 -0.15594 -0.60430 D14 1.55822 0.00019 0.00000 -0.15460 -0.15427 1.40394 D15 -2.57620 0.00020 0.00000 -0.14936 -0.14920 -2.72540 D16 0.00814 0.00008 0.00000 0.00401 0.00390 0.01204 D17 3.10042 0.00026 0.00000 0.01702 0.01683 3.11725 D18 3.10935 0.00007 0.00000 0.00707 0.00729 3.11664 D19 -0.08156 0.00024 0.00000 0.02007 0.02022 -0.06134 D20 -2.88081 -0.00003 0.00000 -0.04041 -0.04035 -2.92117 D21 1.34850 0.00001 0.00000 -0.04144 -0.04146 1.30704 D22 -0.75120 0.00007 0.00000 -0.04137 -0.04103 -0.79223 D23 0.21234 0.00014 0.00000 -0.02757 -0.02760 0.18474 D24 -1.84152 0.00018 0.00000 -0.02859 -0.02871 -1.87023 D25 2.34196 0.00024 0.00000 -0.02853 -0.02828 2.31368 D26 0.96825 -0.00023 0.00000 -0.03874 -0.03943 0.92882 D27 -1.12942 -0.00030 0.00000 -0.04633 -0.04663 -1.17604 D28 3.12766 -0.00015 0.00000 -0.03805 -0.03869 3.08897 D29 3.11022 -0.00030 0.00000 -0.04118 -0.04146 3.06876 D30 1.01255 -0.00037 0.00000 -0.04878 -0.04866 0.96389 D31 -1.01356 -0.00022 0.00000 -0.04050 -0.04072 -1.05428 D32 -1.14170 -0.00010 0.00000 -0.03716 -0.03738 -1.17908 D33 3.04381 -0.00017 0.00000 -0.04476 -0.04457 2.99924 D34 1.01771 -0.00002 0.00000 -0.03648 -0.03663 0.98107 D35 -0.40391 0.00002 0.00000 0.12911 0.12881 -0.27509 D36 1.67488 0.00010 0.00000 0.13542 0.13500 1.80989 D37 -2.56667 0.00005 0.00000 0.13299 0.13290 -2.43376 D38 -2.53561 0.00000 0.00000 0.13590 0.13604 -2.39957 D39 -0.45682 0.00008 0.00000 0.14221 0.14223 -0.31458 D40 1.58482 0.00003 0.00000 0.13978 0.14013 1.72495 D41 1.73214 -0.00027 0.00000 0.12541 0.12500 1.85714 D42 -2.47225 -0.00020 0.00000 0.13172 0.13120 -2.34106 D43 -0.43062 -0.00025 0.00000 0.12929 0.12909 -0.30152 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.282860 0.001800 NO RMS Displacement 0.068461 0.001200 NO Predicted change in Energy= 2.003760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.234071 1.206369 1.517111 2 6 0 -0.354502 1.399900 -0.648618 3 6 0 0.005437 0.649315 0.610354 4 1 0 0.530881 1.413760 -1.303595 5 1 0 -0.583758 2.450177 -0.438665 6 6 0 0.076836 -0.685025 0.574714 7 1 0 0.355233 -1.263078 1.453462 8 6 0 -0.283987 -1.400775 -0.705845 9 1 0 -0.399673 -2.477947 -0.541271 10 1 0 0.522924 -1.285881 -1.447657 11 6 0 -1.526748 0.741015 -1.429521 12 1 0 -2.474032 1.170494 -1.084083 13 1 0 -1.436131 1.017038 -2.486829 14 6 0 -1.590861 -0.802278 -1.270603 15 1 0 -2.397925 -1.063260 -0.576070 16 1 0 -1.839460 -1.273812 -2.228923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.252610 0.000000 3 C 1.088481 1.509285 0.000000 4 H 2.843851 1.101404 2.126892 0.000000 5 H 2.457837 1.095318 2.165801 1.750624 0.000000 6 C 2.119010 2.455504 1.336724 2.852910 3.360478 7 H 2.473237 3.466109 2.119065 3.846775 4.272015 8 C 3.465129 2.802147 2.453368 2.990472 3.871832 9 H 4.267640 3.879595 3.357101 4.073383 4.932629 10 H 3.883889 2.936283 2.871966 2.703494 4.025039 11 C 3.464055 1.555025 2.552859 2.168475 2.189124 12 H 3.755172 2.175929 3.048034 3.022725 2.372191 13 H 4.342460 2.166917 3.435969 2.329500 2.641099 14 C 3.890551 2.600969 2.862392 3.068176 3.504974 15 H 4.057096 3.201250 3.180671 3.904207 3.956555 16 H 4.948090 3.442557 3.894041 3.701053 4.318554 6 7 8 9 10 6 C 0.000000 7 H 1.088048 0.000000 8 C 1.510735 2.256140 0.000000 9 H 2.164961 2.454537 1.095795 0.000000 10 H 2.156387 2.906051 1.102085 1.758904 0.000000 11 C 2.936329 3.983696 2.579812 3.524344 2.882671 12 H 3.563915 4.512887 3.398645 4.231871 3.892007 13 H 3.815643 4.892219 3.216390 4.132114 3.197063 14 C 2.490011 3.379371 1.544368 2.181449 2.175617 15 H 2.755324 3.426195 2.144643 2.448584 3.056238 16 H 3.446627 4.286811 2.180684 2.524102 2.488248 11 12 13 14 15 11 C 0.000000 12 H 1.095959 0.000000 13 H 1.096495 1.751709 0.000000 14 C 1.552777 2.169473 2.193869 0.000000 15 H 2.177782 2.292058 2.983905 1.096285 0.000000 16 H 2.190059 2.772720 2.340339 1.096596 1.757310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.194998 2.458618 -0.604036 2 6 0 1.117712 0.869804 0.305202 3 6 0 -0.178876 1.443063 -0.212656 4 1 0 1.096738 0.915615 1.405453 5 1 0 1.976179 1.477764 0.000016 6 6 0 -1.291246 0.705250 -0.141277 7 1 0 -2.250720 1.088950 -0.481913 8 6 0 -1.196278 -0.708654 0.382343 9 1 0 -2.116237 -1.269830 0.183537 10 1 0 -1.067901 -0.702443 1.476908 11 6 0 1.333129 -0.611577 -0.115760 12 1 0 1.877148 -0.638704 -1.066777 13 1 0 1.988518 -1.088919 0.622420 14 6 0 0.012090 -1.412309 -0.273241 15 1 0 -0.216351 -1.531325 -1.338835 16 1 0 0.128439 -2.423183 0.135563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6406404 4.5487021 2.6021293 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2319759960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998542 -0.000139 -0.000077 -0.053979 Ang= -6.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639083355 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060060 -0.000047024 -0.000155988 2 6 0.000419252 0.000038903 -0.000109465 3 6 0.000265561 0.000261257 -0.000075456 4 1 -0.000098103 0.000509733 0.000010769 5 1 -0.000382709 0.000111445 0.000304318 6 6 0.000030318 -0.000616783 -0.000555177 7 1 0.000187727 -0.000017296 0.000056988 8 6 -0.000117773 0.000121157 0.001336498 9 1 -0.000148711 -0.000056668 -0.000046314 10 1 -0.000098550 -0.000131465 0.000196886 11 6 -0.000557741 -0.000416855 0.000659009 12 1 0.000135800 0.000265766 0.000104215 13 1 0.000090606 -0.000601121 -0.000136049 14 6 0.000137866 0.000442171 -0.001257949 15 1 0.000027068 0.000155303 -0.000118778 16 1 0.000049329 -0.000018525 -0.000213508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336498 RMS 0.000376738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541884 RMS 0.000199281 Search for a saddle point. Step number 68 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 49 51 65 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00396 0.01033 0.01377 0.02048 Eigenvalues --- 0.03115 0.03220 0.04171 0.04661 0.04877 Eigenvalues --- 0.05222 0.05917 0.06141 0.07775 0.08540 Eigenvalues --- 0.08752 0.09257 0.09560 0.10238 0.11266 Eigenvalues --- 0.12339 0.15810 0.16017 0.19290 0.20308 Eigenvalues --- 0.22177 0.24275 0.25335 0.26723 0.36014 Eigenvalues --- 0.36020 0.36184 0.36210 0.36254 0.36294 Eigenvalues --- 0.37230 0.37244 0.37289 0.37313 0.38162 Eigenvalues --- 0.41630 0.505361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D11 D7 D13 D8 1 0.23812 0.23474 0.23371 0.23062 0.23033 D12 D14 D9 D15 D40 1 0.22781 0.22724 0.22341 0.22032 -0.21575 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00266 0.00080 0.00029 -0.00012 2 R2 0.06490 0.00065 0.00077 0.00396 3 R3 0.00076 -0.00095 -0.00038 0.01033 4 R4 -0.00002 0.00059 -0.00009 0.01377 5 R5 -0.22736 0.01062 -0.00022 0.02048 6 R6 -0.03951 -0.00215 0.00013 0.03115 7 R7 -0.00275 0.00012 0.00014 0.03220 8 R8 0.05677 -0.00098 0.00056 0.04171 9 R9 0.00007 0.00082 -0.00006 0.04661 10 R10 0.00090 0.00061 0.00000 0.04877 11 R11 -0.24984 -0.00636 0.00065 0.05222 12 R12 0.00531 0.00023 0.00008 0.05917 13 R13 0.00542 0.00020 0.00046 0.06141 14 R14 -0.02029 -0.01012 0.00031 0.07775 15 R15 0.00538 0.00085 0.00024 0.08540 16 R16 0.00544 0.00045 -0.00001 0.08752 17 A1 -0.09731 -0.01059 -0.00019 0.09257 18 A2 -0.04485 -0.01400 -0.00014 0.09560 19 A3 0.04778 0.02764 0.00002 0.10238 20 A4 -0.05792 -0.00718 0.00002 0.11266 21 A5 0.16557 0.00084 -0.00024 0.12339 22 A6 -0.01472 0.00110 -0.00011 0.15810 23 A7 0.00132 -0.01689 0.00004 0.16017 24 A8 0.01420 -0.00995 -0.00036 0.19290 25 A9 -0.01568 0.02605 -0.00001 0.20308 26 A10 0.01682 -0.00937 -0.00025 0.22177 27 A11 -0.02117 0.01454 0.00044 0.24275 28 A12 0.00429 -0.00551 -0.00045 0.25335 29 A13 -0.03963 -0.00630 0.00039 0.26723 30 A14 -0.07653 0.00975 -0.00017 0.36014 31 A15 0.01636 -0.00655 -0.00002 0.36020 32 A16 -0.06097 -0.00168 -0.00012 0.36184 33 A17 0.00651 0.00073 -0.00020 0.36210 34 A18 0.15626 0.00451 0.00026 0.36254 35 A19 0.13151 0.00683 -0.00006 0.36294 36 A20 0.02824 -0.00348 0.00007 0.37230 37 A21 0.01610 0.01454 0.00003 0.37244 38 A22 -0.07731 -0.00433 -0.00023 0.37289 39 A23 -0.07092 -0.00348 0.00010 0.37313 40 A24 -0.03149 -0.01110 0.00024 0.38162 41 A25 0.02340 -0.00118 -0.00021 0.41630 42 A26 0.16628 -0.00115 0.00057 0.50536 43 A27 0.00059 0.00656 0.000001000.00000 44 A28 0.01356 0.00286 0.000001000.00000 45 A29 -0.01087 -0.00975 0.000001000.00000 46 A30 -0.20178 0.00317 0.000001000.00000 47 D1 -0.28557 -0.14482 0.000001000.00000 48 D2 -0.28094 -0.12031 0.000001000.00000 49 D3 -0.13281 -0.12209 0.000001000.00000 50 D4 -0.12817 -0.09759 0.000001000.00000 51 D5 -0.11485 -0.13385 0.000001000.00000 52 D6 -0.11022 -0.10935 0.000001000.00000 53 D7 0.12655 0.23371 0.000001000.00000 54 D8 0.11981 0.23033 0.000001000.00000 55 D9 0.11125 0.22341 0.000001000.00000 56 D10 0.14561 0.23812 0.000001000.00000 57 D11 0.13887 0.23474 0.000001000.00000 58 D12 0.13031 0.22781 0.000001000.00000 59 D13 0.16133 0.23062 0.000001000.00000 60 D14 0.15459 0.22724 0.000001000.00000 61 D15 0.14603 0.22032 0.000001000.00000 62 D16 0.03741 0.00375 0.000001000.00000 63 D17 0.03567 -0.00742 0.000001000.00000 64 D18 0.03238 -0.02141 0.000001000.00000 65 D19 0.03064 -0.03258 0.000001000.00000 66 D20 0.02867 0.06652 0.000001000.00000 67 D21 0.17759 0.06633 0.000001000.00000 68 D22 0.02203 0.05888 0.000001000.00000 69 D23 0.02724 0.05548 0.000001000.00000 70 D24 0.17617 0.05529 0.000001000.00000 71 D25 0.02061 0.04784 0.000001000.00000 72 D26 0.03263 0.06670 0.000001000.00000 73 D27 -0.11067 0.06463 0.000001000.00000 74 D28 0.03582 0.05806 0.000001000.00000 75 D29 -0.00179 0.05497 0.000001000.00000 76 D30 -0.14508 0.05290 0.000001000.00000 77 D31 0.00140 0.04634 0.000001000.00000 78 D32 0.02022 0.05602 0.000001000.00000 79 D33 -0.12307 0.05395 0.000001000.00000 80 D34 0.02341 0.04738 0.000001000.00000 81 D35 -0.09610 -0.19941 0.000001000.00000 82 D36 0.13773 -0.19966 0.000001000.00000 83 D37 -0.10566 -0.19978 0.000001000.00000 84 D38 -0.22392 -0.21537 0.000001000.00000 85 D39 0.00991 -0.21563 0.000001000.00000 86 D40 -0.23348 -0.21575 0.000001000.00000 87 D41 -0.07131 -0.20186 0.000001000.00000 88 D42 0.16251 -0.20212 0.000001000.00000 89 D43 -0.08088 -0.20224 0.000001000.00000 RFO step: Lambda0=2.348078871D-04 Lambda=-1.87537524D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08337331 RMS(Int)= 0.00400483 Iteration 2 RMS(Cart)= 0.00481705 RMS(Int)= 0.00109329 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00109328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 -0.00014 0.00000 -0.00088 -0.00088 2.05605 R2 2.85214 0.00008 0.00000 -0.00016 0.00015 2.85229 R3 2.08135 -0.00007 0.00000 0.00052 0.00052 2.08187 R4 2.06985 0.00024 0.00000 0.00051 0.00051 2.07037 R5 2.93857 0.00029 0.00000 -0.00856 -0.00940 2.92917 R6 2.52604 0.00054 0.00000 0.00245 0.00330 2.52935 R7 2.05611 0.00010 0.00000 0.00044 0.00044 2.05656 R8 2.85488 -0.00045 0.00000 -0.00152 -0.00100 2.85388 R9 2.07075 0.00007 0.00000 -0.00034 -0.00034 2.07041 R10 2.08264 -0.00022 0.00000 -0.00098 -0.00098 2.08166 R11 2.91843 0.00034 0.00000 0.00582 0.00600 2.92443 R12 2.07106 0.00002 0.00000 -0.00034 -0.00034 2.07072 R13 2.07207 -0.00001 0.00000 -0.00042 -0.00042 2.07166 R14 2.93432 -0.00050 0.00000 0.00800 0.00712 2.94144 R15 2.07168 -0.00012 0.00000 -0.00077 -0.00077 2.07091 R16 2.07227 0.00018 0.00000 -0.00006 -0.00006 2.07220 A1 1.88662 0.00007 0.00000 0.01387 0.01496 1.90158 A2 1.94646 0.00009 0.00000 0.00516 0.00600 1.95246 A3 1.96921 -0.00017 0.00000 -0.02008 -0.02364 1.94556 A4 1.84437 -0.00005 0.00000 0.00486 0.00434 1.84871 A5 1.88882 0.00002 0.00000 0.00349 0.00393 1.89275 A6 1.92279 0.00005 0.00000 -0.00515 -0.00354 1.91925 A7 2.08343 -0.00011 0.00000 0.00858 0.00912 2.09254 A8 2.11982 -0.00002 0.00000 0.00456 0.00511 2.12493 A9 2.07936 0.00014 0.00000 -0.01246 -0.01374 2.06562 A10 2.12053 -0.00002 0.00000 0.00412 0.00457 2.12510 A11 2.07462 -0.00007 0.00000 -0.00515 -0.00630 2.06832 A12 2.08747 0.00008 0.00000 0.00175 0.00221 2.08968 A13 1.94296 0.00009 0.00000 0.00403 0.00476 1.94772 A14 1.92440 -0.00022 0.00000 -0.01178 -0.01163 1.91278 A15 1.90549 0.00028 0.00000 0.01634 0.01485 1.92034 A16 1.85549 0.00003 0.00000 -0.00118 -0.00139 1.85410 A17 1.92467 -0.00007 0.00000 -0.00506 -0.00442 1.92025 A18 1.91031 -0.00012 0.00000 -0.00318 -0.00303 1.90728 A19 1.90419 -0.00013 0.00000 -0.01047 -0.00908 1.89512 A20 1.89154 0.00003 0.00000 0.00401 0.00599 1.89753 A21 1.98325 0.00028 0.00000 -0.00367 -0.00914 1.97410 A22 1.85117 0.00015 0.00000 0.00415 0.00333 1.85449 A23 1.89815 0.00001 0.00000 0.00240 0.00399 1.90213 A24 1.93082 -0.00035 0.00000 0.00387 0.00543 1.93625 A25 1.96888 0.00006 0.00000 0.01020 0.00590 1.97478 A26 1.87448 -0.00011 0.00000 0.00091 0.00241 1.87689 A27 1.92280 0.00015 0.00000 -0.00918 -0.00809 1.91471 A28 1.90905 -0.00022 0.00000 -0.00651 -0.00563 1.90342 A29 1.92548 0.00007 0.00000 0.00739 0.00904 1.93452 A30 1.85917 0.00005 0.00000 -0.00383 -0.00449 1.85468 D1 1.77473 -0.00011 0.00000 0.07950 0.07987 1.85460 D2 -1.33065 -0.00028 0.00000 0.05852 0.05828 -1.27237 D3 -0.24545 -0.00015 0.00000 0.06252 0.06205 -0.18340 D4 2.93236 -0.00031 0.00000 0.04153 0.04046 2.97282 D5 -2.42045 -0.00015 0.00000 0.08078 0.08003 -2.34043 D6 0.75735 -0.00031 0.00000 0.05980 0.05844 0.81579 D7 1.58358 0.00022 0.00000 -0.17925 -0.17948 1.40410 D8 -2.69136 0.00034 0.00000 -0.17772 -0.17716 -2.86852 D9 -0.53752 0.00011 0.00000 -0.17226 -0.17203 -0.70955 D10 -2.61287 0.00021 0.00000 -0.17200 -0.17283 -2.78570 D11 -0.60463 0.00034 0.00000 -0.17047 -0.17051 -0.77514 D12 1.54921 0.00010 0.00000 -0.16501 -0.16538 1.38383 D13 -0.60430 0.00019 0.00000 -0.16701 -0.16735 -0.77165 D14 1.40394 0.00031 0.00000 -0.16548 -0.16504 1.23890 D15 -2.72540 0.00008 0.00000 -0.16002 -0.15990 -2.88531 D16 0.01204 -0.00005 0.00000 -0.00732 -0.00754 0.00450 D17 3.11725 -0.00015 0.00000 0.01569 0.01508 3.13232 D18 3.11664 0.00011 0.00000 0.01419 0.01454 3.13118 D19 -0.06134 0.00001 0.00000 0.03720 0.03716 -0.02418 D20 -2.92117 0.00015 0.00000 -0.03327 -0.03287 -2.95404 D21 1.30704 0.00020 0.00000 -0.02683 -0.02672 1.28032 D22 -0.79223 0.00031 0.00000 -0.02593 -0.02505 -0.81728 D23 0.18474 0.00005 0.00000 -0.01065 -0.01067 0.17407 D24 -1.87023 0.00010 0.00000 -0.00421 -0.00452 -1.87475 D25 2.31368 0.00021 0.00000 -0.00331 -0.00285 2.31083 D26 0.92882 -0.00042 0.00000 -0.09423 -0.09497 0.83386 D27 -1.17604 -0.00010 0.00000 -0.09298 -0.09321 -1.26925 D28 3.08897 -0.00017 0.00000 -0.08413 -0.08501 3.00396 D29 3.06876 -0.00017 0.00000 -0.08169 -0.08199 2.98676 D30 0.96389 0.00014 0.00000 -0.08044 -0.08024 0.88365 D31 -1.05428 0.00007 0.00000 -0.07159 -0.07204 -1.12632 D32 -1.17908 -0.00025 0.00000 -0.08793 -0.08799 -1.26707 D33 2.99924 0.00007 0.00000 -0.08669 -0.08623 2.91301 D34 0.98107 -0.00001 0.00000 -0.07783 -0.07804 0.90304 D35 -0.27509 0.00037 0.00000 0.18545 0.18509 -0.09000 D36 1.80989 0.00012 0.00000 0.18871 0.18806 1.99795 D37 -2.43376 0.00008 0.00000 0.18448 0.18450 -2.24927 D38 -2.39957 0.00033 0.00000 0.19958 0.19988 -2.19968 D39 -0.31458 0.00008 0.00000 0.20283 0.20285 -0.11173 D40 1.72495 0.00005 0.00000 0.19861 0.19929 1.92423 D41 1.85714 0.00034 0.00000 0.19098 0.19039 2.04754 D42 -2.34106 0.00009 0.00000 0.19423 0.19336 -2.14770 D43 -0.30152 0.00005 0.00000 0.19001 0.18980 -0.11173 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.360992 0.001800 NO RMS Displacement 0.083610 0.001200 NO Predicted change in Energy= 1.259697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.228689 1.242280 1.500663 2 6 0 -0.324224 1.380832 -0.684284 3 6 0 0.010405 0.667434 0.603066 4 1 0 0.535940 1.306470 -1.368597 5 1 0 -0.490546 2.452072 -0.525852 6 6 0 0.045578 -0.670566 0.597678 7 1 0 0.289962 -1.240767 1.491829 8 6 0 -0.282060 -1.395008 -0.686285 9 1 0 -0.404980 -2.471240 -0.522000 10 1 0 0.553329 -1.285270 -1.395881 11 6 0 -1.558770 0.750467 -1.377965 12 1 0 -2.464389 1.131837 -0.893054 13 1 0 -1.595947 1.100576 -2.416165 14 6 0 -1.567179 -0.804771 -1.314752 15 1 0 -2.414952 -1.133458 -0.703036 16 1 0 -1.722550 -1.234876 -2.311405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.258075 0.000000 3 C 1.088015 1.509365 0.000000 4 H 2.886377 1.101678 2.138225 0.000000 5 H 2.467319 1.095590 2.170332 1.753937 0.000000 6 C 2.123179 2.447124 1.338473 2.831142 3.361639 7 H 2.483819 3.462005 2.123507 3.838094 4.279871 8 C 3.463942 2.776162 2.449822 2.903904 3.856064 9 H 4.275854 3.856335 3.359998 3.984113 4.924057 10 H 3.857961 2.895612 2.846683 2.591942 3.976726 11 C 3.423943 1.550051 2.528574 2.167264 2.182351 12 H 3.604823 2.164692 2.928934 3.042796 2.402897 13 H 4.323300 2.166849 3.447280 2.384268 2.573273 14 C 3.916902 2.592160 2.886899 2.980495 3.519734 15 H 4.182017 3.270039 3.291120 3.886385 4.073175 16 H 4.947272 3.383012 3.887937 3.528187 4.277805 6 7 8 9 10 6 C 0.000000 7 H 1.088283 0.000000 8 C 1.510207 2.257251 0.000000 9 H 2.167742 2.460186 1.095616 0.000000 10 H 2.147079 2.900037 1.101564 1.757427 0.000000 11 C 2.914864 3.952030 2.590651 3.527507 2.933515 12 H 3.430871 4.347801 3.345185 4.166655 3.898957 13 H 3.861968 4.930615 3.308584 4.214752 3.369366 14 C 2.505271 3.393518 1.547540 2.180890 2.175780 15 H 2.821407 3.485041 2.148934 2.421244 3.051848 16 H 3.450723 4.302886 2.177537 2.542943 2.453640 11 12 13 14 15 11 C 0.000000 12 H 1.095777 0.000000 13 H 1.096275 1.753578 0.000000 14 C 1.556545 2.175607 2.200974 0.000000 15 H 2.176638 2.273788 2.931977 1.095879 0.000000 16 H 2.199937 2.857162 2.341226 1.096562 1.754012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.148976 2.464558 -0.595170 2 6 0 1.109143 0.844764 0.349450 3 6 0 -0.158737 1.450040 -0.202188 4 1 0 1.039717 0.808588 1.448343 5 1 0 1.986944 1.460296 0.123831 6 6 0 -1.277503 0.715761 -0.175615 7 1 0 -2.224261 1.100563 -0.549697 8 6 0 -1.204943 -0.688675 0.374858 9 1 0 -2.124414 -1.249075 0.172626 10 1 0 -1.102089 -0.650974 1.470962 11 6 0 1.324795 -0.597432 -0.176118 12 1 0 1.751173 -0.541680 -1.183998 13 1 0 2.078286 -1.090719 0.448971 14 6 0 0.011710 -1.431714 -0.227246 15 1 0 -0.225729 -1.661594 -1.272105 16 1 0 0.142560 -2.396423 0.277394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6438824 4.5527890 2.6161465 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3796805318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000344 0.000505 0.003007 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638984436 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000017 0.000039616 -0.000022163 2 6 -0.000187510 0.000891048 0.000323823 3 6 0.000590403 -0.001556623 -0.000834067 4 1 -0.000021204 0.000244278 0.000180163 5 1 -0.000134355 0.000014427 0.000514314 6 6 0.000357729 0.000875625 -0.000196884 7 1 -0.000001613 0.000166044 -0.000009688 8 6 -0.000357665 0.000225489 0.001108781 9 1 -0.000054490 -0.000055549 0.000123531 10 1 -0.000078158 -0.000153216 -0.000196626 11 6 0.000038096 -0.001173223 0.000116265 12 1 0.000131334 0.000309878 0.000084814 13 1 -0.000020507 -0.000601214 -0.000391416 14 6 -0.000549480 0.000540346 -0.000395575 15 1 -0.000142476 -0.000137526 -0.000104675 16 1 0.000429879 0.000370601 -0.000300597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556623 RMS 0.000467208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017470 RMS 0.000246918 Search for a saddle point. Step number 69 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 52 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00422 0.01012 0.01382 0.02056 Eigenvalues --- 0.03146 0.03218 0.04265 0.04685 0.04887 Eigenvalues --- 0.05222 0.05993 0.06111 0.07785 0.08511 Eigenvalues --- 0.08728 0.09309 0.09440 0.10213 0.11282 Eigenvalues --- 0.12246 0.15824 0.16030 0.19234 0.20361 Eigenvalues --- 0.22131 0.24174 0.25174 0.26695 0.36014 Eigenvalues --- 0.36020 0.36184 0.36210 0.36254 0.36294 Eigenvalues --- 0.37230 0.37244 0.37289 0.37312 0.38035 Eigenvalues --- 0.41583 0.505251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D38 D43 D42 1 0.24726 0.24722 0.23603 0.23416 0.23412 D37 D36 D41 D35 D10 1 0.22534 0.22531 0.22293 0.21412 -0.21022 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00262 -0.00056 -0.00017 0.00016 2 R2 0.06897 -0.00103 0.00088 0.00422 3 R3 0.00163 0.00037 -0.00033 0.01012 4 R4 0.00062 0.00004 0.00052 0.01382 5 R5 -0.25190 -0.01110 -0.00019 0.02056 6 R6 -0.04284 -0.00020 -0.00014 0.03146 7 R7 -0.00255 -0.00015 0.00002 0.03218 8 R8 0.06377 -0.00011 -0.00017 0.04265 9 R9 0.00063 -0.00029 -0.00011 0.04685 10 R10 0.00160 -0.00044 -0.00023 0.04887 11 R11 -0.27240 0.00775 0.00064 0.05222 12 R12 0.00639 -0.00033 0.00037 0.05993 13 R13 0.00651 0.00009 0.00061 0.06111 14 R14 -0.02223 0.00651 0.00022 0.07785 15 R15 0.00642 -0.00031 -0.00025 0.08511 16 R16 0.00659 -0.00030 0.00008 0.08728 17 A1 -0.10528 0.01226 -0.00018 0.09309 18 A2 -0.04653 0.00875 0.00017 0.09440 19 A3 0.05089 -0.03103 0.00035 0.10213 20 A4 -0.06255 0.00713 -0.00018 0.11282 21 A5 0.18300 0.00264 -0.00032 0.12246 22 A6 -0.01839 0.00233 -0.00022 0.15824 23 A7 0.00310 0.01063 0.00007 0.16030 24 A8 0.01748 0.00571 -0.00069 0.19234 25 A9 -0.02065 -0.01592 -0.00002 0.20361 26 A10 0.01879 0.00442 -0.00020 0.22131 27 A11 -0.02285 -0.00733 0.00076 0.24174 28 A12 0.00408 0.00312 -0.00034 0.25174 29 A13 -0.04304 0.00404 0.00042 0.26695 30 A14 -0.08744 -0.01116 0.00005 0.36014 31 A15 0.02220 0.01702 -0.00008 0.36020 32 A16 -0.06741 -0.00116 -0.00011 0.36184 33 A17 0.00454 -0.00313 0.00009 0.36210 34 A18 0.17315 -0.00672 0.00015 0.36254 35 A19 0.14341 -0.01190 -0.00001 0.36294 36 A20 0.02903 0.01013 0.00013 0.37230 37 A21 0.02092 -0.01500 0.00010 0.37244 38 A22 -0.08430 0.00455 0.00011 0.37289 39 A23 -0.07867 0.00431 0.00017 0.37312 40 A24 -0.03305 0.00862 -0.00014 0.38035 41 A25 0.02781 0.00052 -0.00033 0.41583 42 A26 0.17234 0.00830 -0.00101 0.50525 43 A27 0.01164 -0.01301 0.000001000.00000 44 A28 0.00008 0.00055 0.000001000.00000 45 A29 -0.01963 0.00718 0.000001000.00000 46 A30 -0.20150 -0.00366 0.000001000.00000 47 D1 -0.29122 0.10239 0.000001000.00000 48 D2 -0.28608 0.06994 0.000001000.00000 49 D3 -0.12159 0.08086 0.000001000.00000 50 D4 -0.11645 0.04841 0.000001000.00000 51 D5 -0.10100 0.09441 0.000001000.00000 52 D6 -0.09586 0.06196 0.000001000.00000 53 D7 0.09916 -0.20811 0.000001000.00000 54 D8 0.09133 -0.20369 0.000001000.00000 55 D9 0.08466 -0.19548 0.000001000.00000 56 D10 0.11835 -0.21022 0.000001000.00000 57 D11 0.11052 -0.20580 0.000001000.00000 58 D12 0.10385 -0.19759 0.000001000.00000 59 D13 0.13628 -0.19896 0.000001000.00000 60 D14 0.12845 -0.19454 0.000001000.00000 61 D15 0.12178 -0.18633 0.000001000.00000 62 D16 0.03393 -0.00738 0.000001000.00000 63 D17 0.03607 0.01044 0.000001000.00000 64 D18 0.02855 0.02574 0.000001000.00000 65 D19 0.03069 0.04356 0.000001000.00000 66 D20 0.03014 -0.03668 0.000001000.00000 67 D21 0.19456 -0.03067 0.000001000.00000 68 D22 0.02207 -0.02598 0.000001000.00000 69 D23 0.03237 -0.01922 0.000001000.00000 70 D24 0.19678 -0.01320 0.000001000.00000 71 D25 0.02429 -0.00852 0.000001000.00000 72 D26 0.02261 -0.11433 0.000001000.00000 73 D27 -0.11227 -0.12100 0.000001000.00000 74 D28 0.02601 -0.11447 0.000001000.00000 75 D29 -0.01358 -0.09984 0.000001000.00000 76 D30 -0.14847 -0.10651 0.000001000.00000 77 D31 -0.01019 -0.09998 0.000001000.00000 78 D32 0.00788 -0.10691 0.000001000.00000 79 D33 -0.12700 -0.11359 0.000001000.00000 80 D34 0.01127 -0.10705 0.000001000.00000 81 D35 -0.06730 0.21412 0.000001000.00000 82 D36 0.16809 0.22531 0.000001000.00000 83 D37 -0.08822 0.22534 0.000001000.00000 84 D38 -0.20782 0.23603 0.000001000.00000 85 D39 0.02757 0.24722 0.000001000.00000 86 D40 -0.22874 0.24726 0.000001000.00000 87 D41 -0.03896 0.22293 0.000001000.00000 88 D42 0.19643 0.23412 0.000001000.00000 89 D43 -0.05988 0.23416 0.000001000.00000 RFO step: Lambda0=2.635598968D-04 Lambda=-2.39457844D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10456861 RMS(Int)= 0.06280377 Iteration 2 RMS(Cart)= 0.05900382 RMS(Int)= 0.00429533 Iteration 3 RMS(Cart)= 0.00258215 RMS(Int)= 0.00361700 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00361700 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00361700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 0.00000 0.00000 -0.00069 -0.00069 2.05536 R2 2.85229 -0.00022 0.00000 -0.00226 -0.00117 2.85112 R3 2.08187 -0.00014 0.00000 0.00011 0.00011 2.08198 R4 2.07037 0.00011 0.00000 0.00071 0.00071 2.07108 R5 2.92917 0.00050 0.00000 -0.01575 -0.01787 2.91130 R6 2.52935 -0.00102 0.00000 -0.00410 -0.00118 2.52817 R7 2.05656 -0.00009 0.00000 -0.00029 -0.00029 2.05627 R8 2.85388 -0.00022 0.00000 -0.00160 -0.00003 2.85385 R9 2.07041 0.00008 0.00000 -0.00006 -0.00006 2.07035 R10 2.08166 0.00004 0.00000 -0.00074 -0.00074 2.08092 R11 2.92443 0.00025 0.00000 0.01215 0.01194 2.93637 R12 2.07072 0.00003 0.00000 -0.00061 -0.00061 2.07010 R13 2.07166 0.00018 0.00000 0.00034 0.00034 2.07200 R14 2.94144 -0.00082 0.00000 0.00759 0.00480 2.94624 R15 2.07091 0.00010 0.00000 -0.00005 -0.00005 2.07087 R16 2.07220 0.00007 0.00000 -0.00027 -0.00027 2.07193 A1 1.90158 -0.00026 0.00000 0.02028 0.02310 1.92468 A2 1.95246 0.00002 0.00000 0.00642 0.00911 1.96157 A3 1.94556 -0.00011 0.00000 -0.04385 -0.05398 1.89158 A4 1.84871 0.00002 0.00000 0.01062 0.00907 1.85778 A5 1.89275 0.00004 0.00000 0.00807 0.00885 1.90160 A6 1.91925 0.00029 0.00000 0.00184 0.00676 1.92600 A7 2.09254 -0.00024 0.00000 0.01038 0.01178 2.10432 A8 2.12493 -0.00013 0.00000 0.00385 0.00512 2.13005 A9 2.06562 0.00037 0.00000 -0.01355 -0.01749 2.04812 A10 2.12510 -0.00012 0.00000 0.00199 0.00320 2.12830 A11 2.06832 -0.00005 0.00000 -0.00409 -0.00696 2.06136 A12 2.08968 0.00017 0.00000 0.00251 0.00368 2.09336 A13 1.94772 0.00001 0.00000 0.00251 0.00471 1.95244 A14 1.91278 -0.00013 0.00000 -0.01910 -0.01736 1.89542 A15 1.92034 0.00035 0.00000 0.03790 0.03122 1.95156 A16 1.85410 0.00004 0.00000 -0.00342 -0.00440 1.84971 A17 1.92025 -0.00004 0.00000 -0.00788 -0.00469 1.91555 A18 1.90728 -0.00026 0.00000 -0.01225 -0.01187 1.89541 A19 1.89512 -0.00019 0.00000 -0.02384 -0.01971 1.87540 A20 1.89753 0.00016 0.00000 0.01657 0.02322 1.92075 A21 1.97410 0.00026 0.00000 -0.01286 -0.03030 1.94380 A22 1.85449 0.00012 0.00000 0.00764 0.00506 1.85955 A23 1.90213 -0.00005 0.00000 0.00665 0.01091 1.91304 A24 1.93625 -0.00031 0.00000 0.00634 0.01170 1.94795 A25 1.97478 -0.00022 0.00000 0.00707 -0.00846 1.96632 A26 1.87689 0.00003 0.00000 0.01580 0.02135 1.89824 A27 1.91471 0.00016 0.00000 -0.02604 -0.02193 1.89277 A28 1.90342 0.00000 0.00000 0.00239 0.00627 1.90969 A29 1.93452 -0.00003 0.00000 0.00583 0.01077 1.94529 A30 1.85468 0.00008 0.00000 -0.00523 -0.00748 1.84720 D1 1.85460 -0.00009 0.00000 0.11747 0.11869 1.97329 D2 -1.27237 -0.00023 0.00000 0.06600 0.06495 -1.20742 D3 -0.18340 0.00004 0.00000 0.08804 0.08689 -0.09652 D4 2.97282 -0.00010 0.00000 0.03657 0.03314 3.00596 D5 -2.34043 -0.00028 0.00000 0.11348 0.11069 -2.22973 D6 0.81579 -0.00042 0.00000 0.06201 0.05695 0.87274 D7 1.40410 0.00043 0.00000 -0.29874 -0.29904 1.10506 D8 -2.86852 0.00056 0.00000 -0.29360 -0.29153 3.12313 D9 -0.70955 0.00045 0.00000 -0.28209 -0.28071 -0.99026 D10 -2.78570 0.00006 0.00000 -0.29526 -0.29779 -3.08349 D11 -0.77514 0.00019 0.00000 -0.29013 -0.29028 -1.06542 D12 1.38383 0.00009 0.00000 -0.27861 -0.27945 1.10437 D13 -0.77165 0.00026 0.00000 -0.27706 -0.27807 -1.04972 D14 1.23890 0.00039 0.00000 -0.27193 -0.27056 0.96835 D15 -2.88531 0.00029 0.00000 -0.26041 -0.25974 3.13814 D16 0.00450 -0.00009 0.00000 -0.01242 -0.01277 -0.00828 D17 3.13232 -0.00022 0.00000 0.02221 0.01985 -3.13102 D18 3.13118 0.00005 0.00000 0.04011 0.04187 -3.11013 D19 -0.02418 -0.00009 0.00000 0.07474 0.07450 0.05031 D20 -2.95404 0.00004 0.00000 -0.03259 -0.03027 -2.98431 D21 1.28032 0.00006 0.00000 -0.01786 -0.01683 1.26349 D22 -0.81728 0.00024 0.00000 -0.01438 -0.01039 -0.82767 D23 0.17407 -0.00009 0.00000 0.00131 0.00167 0.17574 D24 -1.87475 -0.00007 0.00000 0.01605 0.01511 -1.85964 D25 2.31083 0.00011 0.00000 0.01953 0.02156 2.33239 D26 0.83386 -0.00032 0.00000 -0.21436 -0.21551 0.61835 D27 -1.26925 -0.00021 0.00000 -0.23250 -0.23274 -1.50200 D28 3.00396 -0.00040 0.00000 -0.22145 -0.22386 2.78011 D29 2.98676 -0.00010 0.00000 -0.19090 -0.19111 2.79565 D30 0.88365 0.00001 0.00000 -0.20904 -0.20834 0.67531 D31 -1.12632 -0.00017 0.00000 -0.19799 -0.19946 -1.32577 D32 -1.26707 -0.00022 0.00000 -0.20661 -0.20574 -1.47281 D33 2.91301 -0.00010 0.00000 -0.22475 -0.22298 2.69003 D34 0.90304 -0.00029 0.00000 -0.21370 -0.21409 0.68895 D35 -0.09000 0.00008 0.00000 0.34589 0.34366 0.25366 D36 1.99795 -0.00002 0.00000 0.37201 0.36953 2.36748 D37 -2.24927 0.00006 0.00000 0.37046 0.37051 -1.87876 D38 -2.19968 0.00019 0.00000 0.37992 0.38040 -1.81929 D39 -0.11173 0.00009 0.00000 0.40604 0.40627 0.29453 D40 1.92423 0.00017 0.00000 0.40449 0.40724 2.33148 D41 2.04754 0.00025 0.00000 0.36297 0.36050 2.40804 D42 -2.14770 0.00015 0.00000 0.38909 0.38637 -1.76133 D43 -0.11173 0.00022 0.00000 0.38753 0.38735 0.27562 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.624285 0.001800 NO RMS Displacement 0.156753 0.001200 NO Predicted change in Energy= 5.448701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.249802 1.309631 1.449712 2 6 0 -0.287419 1.350118 -0.749876 3 6 0 0.033867 0.701744 0.574024 4 1 0 0.512564 1.145609 -1.479281 5 1 0 -0.365475 2.440571 -0.672635 6 6 0 -0.004834 -0.634393 0.629479 7 1 0 0.185511 -1.178029 1.552658 8 6 0 -0.299527 -1.391104 -0.643794 9 1 0 -0.463200 -2.457963 -0.455843 10 1 0 0.582440 -1.330754 -1.300356 11 6 0 -1.607572 0.754306 -1.274889 12 1 0 -2.395409 1.022841 -0.562697 13 1 0 -1.877320 1.221213 -2.229586 14 6 0 -1.520987 -0.797432 -1.398819 15 1 0 -2.436153 -1.246640 -0.996847 16 1 0 -1.467982 -1.113707 -2.447289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.264604 0.000000 3 C 1.087651 1.508749 0.000000 4 H 2.945326 1.101739 2.154583 0.000000 5 H 2.482327 1.095968 2.176500 1.760271 0.000000 6 C 2.125289 2.433261 1.337847 2.807664 3.358715 7 H 2.490620 3.452079 2.124681 3.833916 4.283665 8 C 3.460997 2.743300 2.444227 2.791495 3.832351 9 H 4.281854 3.823458 3.360275 3.871082 4.904302 10 H 3.826899 2.871716 2.818737 2.483801 3.938967 11 C 3.343901 1.540596 2.472967 2.165611 2.179221 12 H 3.336042 2.141441 2.701225 3.051476 2.478442 13 H 4.250847 2.175763 3.432596 2.506037 2.489298 14 C 3.961002 2.560232 2.925271 2.813754 3.513860 15 H 4.442356 3.379528 3.516367 3.827601 4.241267 16 H 4.899996 3.216422 3.831416 3.156598 4.122840 6 7 8 9 10 6 C 0.000000 7 H 1.088132 0.000000 8 C 1.510191 2.259439 0.000000 9 H 2.171043 2.468427 1.095583 0.000000 10 H 2.134027 2.884540 1.101173 1.754186 0.000000 11 C 2.850241 3.865759 2.590762 3.507007 3.023950 12 H 3.143653 3.997462 3.197879 3.982567 3.866669 13 H 3.888924 4.931228 3.439240 4.322295 3.664208 14 C 2.537576 3.430482 1.553858 2.182998 2.172218 15 H 2.988494 3.657569 2.170413 2.377506 3.034979 16 H 3.440501 4.328713 2.166757 2.604318 2.359406 11 12 13 14 15 11 C 0.000000 12 H 1.095452 0.000000 13 H 1.096454 1.756783 0.000000 14 C 1.559085 2.185660 2.211804 0.000000 15 H 2.183492 2.310993 2.814647 1.095855 0.000000 16 H 2.209859 2.996105 2.380504 1.096417 1.748945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.417077 0.558393 -0.538308 2 6 0 0.994996 -0.922852 0.416692 3 6 0 1.408387 0.408623 -0.160025 4 1 0 0.800702 -0.827259 1.496943 5 1 0 1.774931 -1.685112 0.308026 6 6 0 0.476284 1.366081 -0.225553 7 1 0 0.684918 2.344286 -0.654060 8 6 0 -0.891865 1.066999 0.339598 9 1 0 -1.615414 1.852100 0.093842 10 1 0 -0.822346 1.051987 1.438471 11 6 0 -0.298794 -1.376079 -0.286250 12 1 0 -0.063327 -1.521039 -1.346230 13 1 0 -0.614154 -2.352621 0.099919 14 6 0 -1.427197 -0.309946 -0.141979 15 1 0 -1.927054 -0.175527 -1.107885 16 1 0 -2.206196 -0.642163 0.554385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6820018 4.5607870 2.6539062 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9917034781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.770542 -0.002031 0.002379 0.637381 Ang= -79.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638216925 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000071743 0.000334445 -0.000126018 2 6 0.000047848 0.003677595 0.001594909 3 6 0.001618460 -0.001574765 -0.001052788 4 1 0.000300842 0.000865189 0.000229771 5 1 0.000177580 -0.000212484 0.001159743 6 6 0.001292141 -0.000090986 0.000281307 7 1 0.000138826 -0.000074849 -0.000112191 8 6 -0.001276454 -0.001673766 0.001445637 9 1 0.000315068 0.000028564 0.000517822 10 1 -0.000272438 -0.000219526 -0.000122386 11 6 -0.000294081 -0.003856569 -0.002437405 12 1 -0.000713785 -0.000285453 -0.000249047 13 1 -0.000067470 -0.001827625 -0.001207694 14 6 -0.001417011 0.002459770 0.000466591 15 1 -0.000247048 0.000584426 0.000380380 16 1 0.000325780 0.001866033 -0.000768632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856569 RMS 0.001232417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003755773 RMS 0.000835970 Search for a saddle point. Step number 70 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 47 53 59 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00052 0.00365 0.00999 0.01369 0.02066 Eigenvalues --- 0.03163 0.03284 0.04452 0.04740 0.04932 Eigenvalues --- 0.05261 0.05980 0.06272 0.07690 0.08347 Eigenvalues --- 0.08535 0.09076 0.09466 0.10042 0.11369 Eigenvalues --- 0.12031 0.15812 0.16024 0.18999 0.20172 Eigenvalues --- 0.22006 0.23975 0.24986 0.26596 0.36014 Eigenvalues --- 0.36020 0.36183 0.36210 0.36252 0.36293 Eigenvalues --- 0.37228 0.37243 0.37287 0.37309 0.37962 Eigenvalues --- 0.41524 0.504431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.25664 0.25193 0.24981 0.24510 0.23689 D36 D37 D41 D35 D27 1 0.23477 0.23006 0.23006 0.21502 -0.19513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00264 0.00028 -0.00037 0.00052 2 R2 0.06918 0.00048 0.00251 0.00365 3 R3 0.00217 0.00040 -0.00052 0.00999 4 R4 0.00111 0.00016 0.00104 0.01369 5 R5 -0.27062 -0.00878 -0.00037 0.02066 6 R6 -0.04642 0.00101 -0.00027 0.03163 7 R7 -0.00251 0.00012 0.00088 0.03284 8 R8 0.07082 0.00081 -0.00052 0.04452 9 R9 0.00100 0.00014 0.00073 0.04740 10 R10 0.00201 -0.00050 -0.00099 0.04932 11 R11 -0.28521 0.00919 -0.00204 0.05261 12 R12 0.00704 0.00023 0.00088 0.05980 13 R13 0.00732 0.00050 0.00234 0.06272 14 R14 -0.02388 -0.00621 -0.00104 0.07690 15 R15 0.00716 0.00016 -0.00119 0.08347 16 R16 0.00731 -0.00018 0.00035 0.08535 17 A1 -0.10576 0.01028 -0.00124 0.09076 18 A2 -0.04648 0.00062 -0.00105 0.09466 19 A3 0.04923 -0.02616 0.00046 0.10042 20 A4 -0.06443 0.00386 -0.00106 0.11369 21 A5 0.19596 0.00718 0.00010 0.12031 22 A6 -0.02239 0.00540 -0.00001 0.15812 23 A7 0.00585 -0.00139 0.00045 0.16024 24 A8 0.02134 -0.00274 0.00107 0.18999 25 A9 -0.02722 0.00329 -0.00010 0.20172 26 A10 0.01961 -0.00468 -0.00082 0.22006 27 A11 -0.02342 0.01002 0.00449 0.23975 28 A12 0.00368 -0.00582 -0.00265 0.24986 29 A13 -0.04683 -0.00305 0.00178 0.26596 30 A14 -0.09740 -0.01256 0.00010 0.36014 31 A15 0.03112 0.02531 0.00000 0.36020 32 A16 -0.07201 -0.00498 -0.00003 0.36183 33 A17 0.00314 -0.00023 -0.00018 0.36210 34 A18 0.18313 -0.00655 -0.00002 0.36252 35 A19 0.15015 -0.01155 0.00008 0.36293 36 A20 0.02944 0.01814 0.00048 0.37228 37 A21 0.02277 -0.01319 0.00010 0.37243 38 A22 -0.08820 0.00424 0.00004 0.37287 39 A23 -0.08056 0.00101 0.00033 0.37309 40 A24 -0.03230 0.00154 0.00058 0.37962 41 A25 0.02793 0.00094 0.00106 0.41524 42 A26 0.17859 0.01558 0.00061 0.50443 43 A27 0.01782 -0.01149 0.000001000.00000 44 A28 -0.00693 -0.00095 0.000001000.00000 45 A29 -0.02437 -0.00099 0.000001000.00000 46 A30 -0.20166 -0.00288 0.000001000.00000 47 D1 -0.28719 0.00740 0.000001000.00000 48 D2 -0.28735 -0.01643 0.000001000.00000 49 D3 -0.10513 -0.00475 0.000001000.00000 50 D4 -0.10530 -0.02859 0.000001000.00000 51 D5 -0.08081 0.00624 0.000001000.00000 52 D6 -0.08098 -0.01759 0.000001000.00000 53 D7 0.05161 -0.13918 0.000001000.00000 54 D8 0.04582 -0.13106 0.000001000.00000 55 D9 0.04168 -0.12532 0.000001000.00000 56 D10 0.06701 -0.13799 0.000001000.00000 57 D11 0.06121 -0.12987 0.000001000.00000 58 D12 0.05708 -0.12413 0.000001000.00000 59 D13 0.09121 -0.12604 0.000001000.00000 60 D14 0.08542 -0.11793 0.000001000.00000 61 D15 0.08128 -0.11219 0.000001000.00000 62 D16 0.03053 -0.00865 0.000001000.00000 63 D17 0.03843 0.02067 0.000001000.00000 64 D18 0.03109 0.01552 0.000001000.00000 65 D19 0.03899 0.04485 0.000001000.00000 66 D20 0.02986 0.03378 0.000001000.00000 67 D21 0.20510 0.04938 0.000001000.00000 68 D22 0.02225 0.05011 0.000001000.00000 69 D23 0.03740 0.06249 0.000001000.00000 70 D24 0.21264 0.07809 0.000001000.00000 71 D25 0.02980 0.07882 0.000001000.00000 72 D26 -0.00584 -0.18485 0.000001000.00000 73 D27 -0.13992 -0.19513 0.000001000.00000 74 D28 -0.00505 -0.19383 0.000001000.00000 75 D29 -0.04183 -0.17087 0.000001000.00000 76 D30 -0.17591 -0.18115 0.000001000.00000 77 D31 -0.04104 -0.17985 0.000001000.00000 78 D32 -0.02394 -0.18060 0.000001000.00000 79 D33 -0.15802 -0.19087 0.000001000.00000 80 D34 -0.02315 -0.18957 0.000001000.00000 81 D35 -0.00810 0.21502 0.000001000.00000 82 D36 0.23252 0.23477 0.000001000.00000 83 D37 -0.03361 0.23006 0.000001000.00000 84 D38 -0.15680 0.23689 0.000001000.00000 85 D39 0.08382 0.25664 0.000001000.00000 86 D40 -0.18231 0.25193 0.000001000.00000 87 D41 0.02328 0.23006 0.000001000.00000 88 D42 0.26390 0.24981 0.000001000.00000 89 D43 -0.00224 0.24510 0.000001000.00000 RFO step: Lambda0=7.111816603D-04 Lambda=-1.71456924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11349550 RMS(Int)= 0.10291730 Iteration 2 RMS(Cart)= 0.08654871 RMS(Int)= 0.01599809 Iteration 3 RMS(Cart)= 0.01224576 RMS(Int)= 0.00584532 Iteration 4 RMS(Cart)= 0.00020619 RMS(Int)= 0.00584127 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00584127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00010 0.00000 0.00165 0.00165 2.05701 R2 2.85112 0.00058 0.00000 0.00137 0.00410 2.85522 R3 2.08198 -0.00010 0.00000 0.00073 0.00073 2.08272 R4 2.07108 -0.00014 0.00000 0.00019 0.00019 2.07127 R5 2.91130 0.00334 0.00000 -0.00760 -0.00518 2.90612 R6 2.52817 0.00075 0.00000 0.00062 0.00412 2.53229 R7 2.05627 -0.00003 0.00000 0.00041 0.00041 2.05668 R8 2.85385 0.00031 0.00000 0.00039 0.00170 2.85555 R9 2.07035 0.00001 0.00000 0.00072 0.00072 2.07107 R10 2.08092 -0.00016 0.00000 -0.00077 -0.00077 2.08015 R11 2.93637 0.00161 0.00000 0.02152 0.01680 2.95316 R12 2.07010 0.00028 0.00000 0.00150 0.00150 2.07161 R13 2.07200 0.00029 0.00000 0.00193 0.00193 2.07393 R14 2.94624 -0.00376 0.00000 -0.02538 -0.03000 2.91625 R15 2.07087 0.00010 0.00000 0.00075 0.00075 2.07162 R16 2.07193 0.00022 0.00000 -0.00024 -0.00024 2.07169 A1 1.92468 -0.00072 0.00000 0.01491 0.01427 1.93895 A2 1.96157 0.00001 0.00000 -0.01481 -0.01093 1.95064 A3 1.89158 -0.00014 0.00000 -0.02715 -0.03246 1.85912 A4 1.85778 -0.00014 0.00000 0.00366 0.00284 1.86063 A5 1.90160 -0.00013 0.00000 0.01755 0.01800 1.91961 A6 1.92600 0.00111 0.00000 0.00786 0.00995 1.93595 A7 2.10432 -0.00066 0.00000 -0.01946 -0.01591 2.08841 A8 2.13005 0.00000 0.00000 -0.01674 -0.01319 2.11686 A9 2.04812 0.00065 0.00000 0.03498 0.02724 2.07536 A10 2.12830 0.00018 0.00000 -0.02037 -0.01677 2.11153 A11 2.06136 -0.00017 0.00000 0.04239 0.03425 2.09561 A12 2.09336 0.00000 0.00000 -0.02304 -0.01989 2.07347 A13 1.95244 -0.00022 0.00000 -0.01526 -0.01127 1.94117 A14 1.89542 -0.00021 0.00000 -0.02725 -0.01911 1.87631 A15 1.95156 0.00031 0.00000 0.06412 0.04272 1.99428 A16 1.84971 -0.00001 0.00000 -0.01489 -0.01794 1.83177 A17 1.91555 0.00077 0.00000 0.00358 0.01297 1.92853 A18 1.89541 -0.00069 0.00000 -0.01539 -0.01269 1.88273 A19 1.87540 0.00014 0.00000 -0.02268 -0.01633 1.85907 A20 1.92075 0.00077 0.00000 0.03348 0.03937 1.96013 A21 1.94380 0.00081 0.00000 0.00450 -0.01557 1.92823 A22 1.85955 0.00036 0.00000 0.00764 0.00462 1.86417 A23 1.91304 -0.00113 0.00000 -0.00444 -0.00176 1.91128 A24 1.94795 -0.00095 0.00000 -0.01883 -0.01024 1.93771 A25 1.96632 0.00081 0.00000 0.02517 -0.00387 1.96245 A26 1.89824 0.00012 0.00000 0.02714 0.03528 1.93352 A27 1.89277 0.00039 0.00000 -0.01984 -0.01010 1.88268 A28 1.90969 -0.00077 0.00000 -0.01120 -0.00103 1.90866 A29 1.94529 -0.00117 0.00000 -0.02179 -0.01544 1.92985 A30 1.84720 0.00064 0.00000 0.00016 -0.00428 1.84292 D1 1.97329 -0.00044 0.00000 -0.09225 -0.09080 1.88249 D2 -1.20742 -0.00091 0.00000 -0.12716 -0.12739 -1.33481 D3 -0.09652 0.00020 0.00000 -0.09731 -0.09680 -0.19332 D4 3.00596 -0.00026 0.00000 -0.13222 -0.13339 2.87256 D5 -2.22973 -0.00111 0.00000 -0.07867 -0.08060 -2.31033 D6 0.87274 -0.00157 0.00000 -0.11357 -0.11719 0.75555 D7 1.10506 0.00077 0.00000 -0.16856 -0.16662 0.93844 D8 3.12313 0.00168 0.00000 -0.15457 -0.14971 2.97342 D9 -0.99026 0.00159 0.00000 -0.15140 -0.14567 -1.13593 D10 -3.08349 -0.00025 0.00000 -0.15632 -0.15841 3.04129 D11 -1.06542 0.00065 0.00000 -0.14233 -0.14150 -1.20691 D12 1.10437 0.00056 0.00000 -0.13916 -0.13746 0.96692 D13 -1.04972 0.00013 0.00000 -0.13713 -0.13819 -1.18791 D14 0.96835 0.00104 0.00000 -0.12314 -0.12128 0.84706 D15 3.13814 0.00095 0.00000 -0.11997 -0.11725 3.02089 D16 -0.00828 -0.00030 0.00000 -0.01728 -0.01569 -0.02396 D17 -3.13102 -0.00088 0.00000 0.04509 0.04330 -3.08772 D18 -3.11013 0.00019 0.00000 0.01822 0.02157 -3.08856 D19 0.05031 -0.00040 0.00000 0.08059 0.08055 0.13087 D20 -2.98431 0.00018 0.00000 0.13564 0.14222 -2.84209 D21 1.26349 0.00045 0.00000 0.17949 0.18141 1.44489 D22 -0.82767 0.00125 0.00000 0.17684 0.18377 -0.64390 D23 0.17574 -0.00040 0.00000 0.19670 0.19991 0.37565 D24 -1.85964 -0.00012 0.00000 0.24055 0.23909 -1.62055 D25 2.33239 0.00068 0.00000 0.23791 0.24145 2.57384 D26 0.61835 -0.00061 0.00000 -0.41838 -0.41554 0.20281 D27 -1.50200 -0.00024 0.00000 -0.43961 -0.43682 -1.93882 D28 2.78011 -0.00127 0.00000 -0.44354 -0.44484 2.33526 D29 2.79565 -0.00010 0.00000 -0.38965 -0.38806 2.40759 D30 0.67531 0.00026 0.00000 -0.41087 -0.40934 0.26597 D31 -1.32577 -0.00076 0.00000 -0.41480 -0.41736 -1.74314 D32 -1.47281 -0.00009 0.00000 -0.41406 -0.40957 -1.88238 D33 2.69003 0.00028 0.00000 -0.43528 -0.43085 2.25918 D34 0.68895 -0.00075 0.00000 -0.43921 -0.43887 0.25008 D35 0.25366 -0.00040 0.00000 0.39918 0.39863 0.65229 D36 2.36748 -0.00026 0.00000 0.44254 0.44037 2.80784 D37 -1.87876 -0.00064 0.00000 0.42291 0.42553 -1.45323 D38 -1.81929 -0.00035 0.00000 0.42737 0.42922 -1.39007 D39 0.29453 -0.00021 0.00000 0.47073 0.47095 0.76549 D40 2.33148 -0.00059 0.00000 0.45110 0.45612 2.78760 D41 2.40804 0.00050 0.00000 0.43226 0.43084 2.83887 D42 -1.76133 0.00064 0.00000 0.47562 0.47257 -1.28876 D43 0.27562 0.00026 0.00000 0.45599 0.45774 0.73335 Item Value Threshold Converged? Maximum Force 0.003756 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.871043 0.001800 NO RMS Displacement 0.200373 0.001200 NO Predicted change in Energy= 1.033148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.434593 1.351837 1.340244 2 6 0 -0.313780 1.381330 -0.789175 3 6 0 0.109284 0.731048 0.507369 4 1 0 0.439055 1.220270 -1.577832 5 1 0 -0.427531 2.466156 -0.681551 6 6 0 -0.008690 -0.597725 0.634332 7 1 0 0.239554 -1.095368 1.569869 8 6 0 -0.395173 -1.440943 -0.558568 9 1 0 -0.742456 -2.432784 -0.247465 10 1 0 0.519721 -1.630045 -1.140716 11 6 0 -1.645702 0.726829 -1.192416 12 1 0 -2.316516 0.829196 -0.331434 13 1 0 -2.126454 1.244004 -2.032571 14 6 0 -1.438113 -0.769233 -1.508966 15 1 0 -2.402139 -1.288661 -1.457784 16 1 0 -1.087347 -0.899900 -2.539376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.257289 0.000000 3 C 1.088525 1.510918 0.000000 4 H 2.921044 1.102125 2.167060 0.000000 5 H 2.464268 1.096070 2.170783 1.762532 0.000000 6 C 2.120283 2.456849 1.340028 2.898146 3.360705 7 H 2.465681 3.464866 2.116997 3.912800 4.265952 8 C 3.477588 2.832848 2.471486 2.969325 3.909168 9 H 4.269615 3.876167 3.362301 4.063330 4.928206 10 H 3.879952 3.144310 2.908505 2.884766 4.229300 11 C 3.336559 1.537853 2.443207 2.176751 2.184075 12 H 3.261328 2.127282 2.568604 3.049527 2.523982 13 H 4.236328 2.202427 3.422418 2.605607 2.491035 14 C 4.015466 2.531234 2.951422 2.736170 3.489073 15 H 4.779983 3.455016 3.774692 3.792299 4.312803 16 H 4.736884 2.977519 3.657126 2.783809 3.900923 6 7 8 9 10 6 C 0.000000 7 H 1.088349 0.000000 8 C 1.511091 2.247787 0.000000 9 H 2.164121 2.460838 1.095965 0.000000 10 H 2.120306 2.776985 1.100766 1.742234 0.000000 11 C 2.787698 3.808518 2.581632 3.419347 3.201029 12 H 2.880081 3.721880 2.982730 3.622875 3.840188 13 H 3.871596 4.903899 3.518375 4.315185 4.007219 14 C 2.581936 3.521386 1.562747 2.200620 2.170190 15 H 3.253143 4.022759 2.204471 2.351263 2.958774 16 H 3.365595 4.322588 2.166895 2.778766 2.252117 11 12 13 14 15 11 C 0.000000 12 H 1.096247 0.000000 13 H 1.097476 1.761265 0.000000 14 C 1.543210 2.170978 2.191140 0.000000 15 H 2.169059 2.400273 2.611661 1.096253 0.000000 16 H 2.184562 3.061966 2.435758 1.096292 1.746327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.258426 1.133447 -0.345615 2 6 0 1.191644 -0.710859 0.399947 3 6 0 1.288952 0.721343 -0.071433 4 1 0 0.990349 -0.759344 1.482449 5 1 0 2.125534 -1.258930 0.230136 6 6 0 0.162454 1.430419 -0.225994 7 1 0 0.189447 2.448306 -0.610286 8 6 0 -1.160469 0.858562 0.228154 9 1 0 -2.001393 1.396020 -0.224751 10 1 0 -1.250240 1.049355 1.308536 11 6 0 0.030318 -1.349897 -0.379762 12 1 0 0.237190 -1.178988 -1.442660 13 1 0 -0.019127 -2.436902 -0.236837 14 6 0 -1.307455 -0.680296 -0.000951 15 1 0 -2.051142 -0.888440 -0.779010 16 1 0 -1.711707 -1.120154 0.918267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6843157 4.5534923 2.6229805 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7037493160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992945 -0.003765 -0.000793 -0.118513 Ang= -13.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638108297 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000173074 -0.000249253 -0.000137589 2 6 -0.000718895 0.001876000 0.002272765 3 6 0.001336118 -0.002789642 0.000625626 4 1 -0.000352799 0.000751251 0.000034732 5 1 0.000382422 -0.000137133 0.001051800 6 6 0.002985631 0.003537704 -0.001486724 7 1 0.000120570 -0.000392011 -0.000207796 8 6 -0.000778832 -0.002915870 0.000185694 9 1 -0.000696343 0.000433089 0.001240870 10 1 0.000030630 -0.000635727 0.000609084 11 6 -0.001111763 -0.002407145 -0.003606609 12 1 -0.001996928 -0.000431807 -0.001229796 13 1 0.001706320 -0.001042059 -0.001459447 14 6 -0.000895014 0.002103381 0.001362814 15 1 0.000204330 -0.000412673 0.001748596 16 1 -0.000388523 0.002711893 -0.001004021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606609 RMS 0.001499535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356275 RMS 0.000954136 Search for a saddle point. Step number 71 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 54 57 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00446 0.00974 0.01341 0.02053 Eigenvalues --- 0.03127 0.03315 0.04482 0.04767 0.04978 Eigenvalues --- 0.05310 0.05798 0.06373 0.07633 0.08252 Eigenvalues --- 0.08427 0.08963 0.09700 0.09919 0.11642 Eigenvalues --- 0.11940 0.15737 0.15986 0.18982 0.19949 Eigenvalues --- 0.21890 0.23676 0.25196 0.26491 0.36014 Eigenvalues --- 0.36020 0.36181 0.36209 0.36252 0.36293 Eigenvalues --- 0.37228 0.37241 0.37288 0.37309 0.38449 Eigenvalues --- 0.41475 0.504371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D31 D33 D30 D28 1 0.24417 0.24289 0.23944 0.23817 0.23677 D32 D29 D27 D26 D39 1 0.23522 0.23395 0.23205 0.22782 -0.19504 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00264 -0.00040 -0.00043 0.00037 2 R2 0.05870 -0.00199 0.00383 0.00446 3 R3 0.00097 -0.00049 0.00182 0.00974 4 R4 0.00017 -0.00018 0.00107 0.01341 5 R5 -0.22851 0.00687 0.00040 0.02053 6 R6 -0.04464 0.00067 0.00085 0.03127 7 R7 -0.00268 -0.00071 0.00023 0.03315 8 R8 0.06112 -0.00216 0.00041 0.04482 9 R9 0.00015 -0.00074 -0.00082 0.04767 10 R10 0.00069 0.00043 0.00171 0.04978 11 R11 -0.24366 -0.00422 -0.00226 0.05310 12 R12 0.00545 -0.00082 0.00159 0.05798 13 R13 0.00571 -0.00050 0.00281 0.06373 14 R14 -0.02268 0.01065 -0.00222 0.07633 15 R15 0.00545 -0.00060 -0.00018 0.08252 16 R16 0.00546 -0.00031 0.00027 0.08427 17 A1 -0.09257 -0.00092 -0.00120 0.08963 18 A2 -0.04335 0.00235 -0.00049 0.09700 19 A3 0.04839 0.00513 -0.00061 0.09919 20 A4 -0.05428 0.00051 0.00031 0.11642 21 A5 0.17020 -0.00005 -0.00062 0.11940 22 A6 -0.02459 -0.00721 0.00060 0.15737 23 A7 0.00486 0.00598 -0.00021 0.15986 24 A8 0.01911 0.00868 -0.00127 0.18982 25 A9 -0.02425 -0.01464 -0.00101 0.19949 26 A10 0.01677 0.00955 -0.00087 0.21890 27 A11 -0.02041 -0.02628 0.00399 0.23676 28 A12 0.00279 0.01767 -0.00244 0.25196 29 A13 -0.04578 0.01381 0.00110 0.26491 30 A14 -0.08578 0.00306 -0.00017 0.36014 31 A15 0.03111 -0.01174 -0.00013 0.36020 32 A16 -0.06480 0.00540 -0.00029 0.36181 33 A17 0.00707 -0.00390 -0.00013 0.36209 34 A18 0.15426 -0.00560 0.00013 0.36252 35 A19 0.12849 -0.00195 0.00018 0.36293 36 A20 0.02302 -0.00857 0.00027 0.37228 37 A21 0.02645 0.01226 -0.00024 0.37241 38 A22 -0.07601 -0.00350 -0.00024 0.37288 39 A23 -0.07131 -0.00150 0.00052 0.37309 40 A24 -0.03083 0.00256 0.00128 0.38449 41 A25 0.02534 0.00315 0.00104 0.41475 42 A26 0.16626 -0.00835 -0.00190 0.50437 43 A27 0.00125 -0.00270 0.000001000.00000 44 A28 0.00926 -0.00027 0.000001000.00000 45 A29 -0.01473 0.00699 0.000001000.00000 46 A30 -0.20105 0.00107 0.000001000.00000 47 D1 -0.28065 0.06345 0.000001000.00000 48 D2 -0.28400 0.06423 0.000001000.00000 49 D3 -0.12141 0.06188 0.000001000.00000 50 D4 -0.12475 0.06265 0.000001000.00000 51 D5 -0.09698 0.06602 0.000001000.00000 52 D6 -0.10033 0.06680 0.000001000.00000 53 D7 0.05992 0.03926 0.000001000.00000 54 D8 0.05857 0.02924 0.000001000.00000 55 D9 0.05518 0.03554 0.000001000.00000 56 D10 0.07257 0.04118 0.000001000.00000 57 D11 0.07122 0.03116 0.000001000.00000 58 D12 0.06783 0.03746 0.000001000.00000 59 D13 0.09657 0.03736 0.000001000.00000 60 D14 0.09522 0.02734 0.000001000.00000 61 D15 0.09183 0.03364 0.000001000.00000 62 D16 0.03505 0.00244 0.000001000.00000 63 D17 0.04781 -0.01258 0.000001000.00000 64 D18 0.03914 0.00179 0.000001000.00000 65 D19 0.05190 -0.01323 0.000001000.00000 66 D20 0.04055 -0.13855 0.000001000.00000 67 D21 0.19059 -0.15394 0.000001000.00000 68 D22 0.03688 -0.14174 0.000001000.00000 69 D23 0.05237 -0.15294 0.000001000.00000 70 D24 0.20242 -0.16833 0.000001000.00000 71 D25 0.04870 -0.15614 0.000001000.00000 72 D26 -0.03769 0.22782 0.000001000.00000 73 D27 -0.18998 0.23205 0.000001000.00000 74 D28 -0.03911 0.23677 0.000001000.00000 75 D29 -0.06909 0.23395 0.000001000.00000 76 D30 -0.22137 0.23817 0.000001000.00000 77 D31 -0.07051 0.24289 0.000001000.00000 78 D32 -0.05682 0.23522 0.000001000.00000 79 D33 -0.20910 0.23944 0.000001000.00000 80 D34 -0.05824 0.24417 0.000001000.00000 81 D35 0.01803 -0.18237 0.000001000.00000 82 D36 0.25615 -0.19111 0.000001000.00000 83 D37 0.00952 -0.18597 0.000001000.00000 84 D38 -0.11135 -0.18629 0.000001000.00000 85 D39 0.12677 -0.19504 0.000001000.00000 86 D40 -0.11986 -0.18990 0.000001000.00000 87 D41 0.04482 -0.18260 0.000001000.00000 88 D42 0.28294 -0.19134 0.000001000.00000 89 D43 0.03631 -0.18620 0.000001000.00000 RFO step: Lambda0=6.521138775D-04 Lambda=-2.89806843D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10591240 RMS(Int)= 0.06583691 Iteration 2 RMS(Cart)= 0.05966619 RMS(Int)= 0.00427526 Iteration 3 RMS(Cart)= 0.00264384 RMS(Int)= 0.00348953 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00348953 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00348953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 -0.00020 0.00000 -0.00105 -0.00105 2.05597 R2 2.85522 0.00118 0.00000 -0.00548 -0.00427 2.85095 R3 2.08272 -0.00038 0.00000 -0.00108 -0.00108 2.08164 R4 2.07127 -0.00007 0.00000 0.00023 0.00023 2.07150 R5 2.90612 0.00270 0.00000 0.01487 0.01540 2.92152 R6 2.53229 -0.00174 0.00000 -0.00558 -0.00309 2.52920 R7 2.05668 0.00003 0.00000 -0.00011 -0.00011 2.05657 R8 2.85555 0.00055 0.00000 -0.00251 -0.00116 2.85439 R9 2.07107 0.00018 0.00000 -0.00059 -0.00059 2.07048 R10 2.08015 -0.00018 0.00000 0.00042 0.00042 2.08057 R11 2.95316 0.00183 0.00000 -0.00459 -0.00695 2.94622 R12 2.07161 0.00022 0.00000 -0.00034 -0.00034 2.07126 R13 2.07393 -0.00012 0.00000 -0.00103 -0.00103 2.07290 R14 2.91625 -0.00336 0.00000 0.01755 0.01475 2.93099 R15 2.07162 0.00009 0.00000 -0.00055 -0.00055 2.07107 R16 2.07169 0.00050 0.00000 0.00034 0.00034 2.07203 A1 1.93895 -0.00094 0.00000 -0.00796 -0.00755 1.93140 A2 1.95064 -0.00022 0.00000 -0.00676 -0.00426 1.94637 A3 1.85912 0.00118 0.00000 0.04622 0.04134 1.90047 A4 1.86063 0.00007 0.00000 -0.00676 -0.00766 1.85297 A5 1.91961 -0.00081 0.00000 -0.01231 -0.01211 1.90749 A6 1.93595 0.00067 0.00000 -0.01353 -0.01125 1.92470 A7 2.08841 0.00027 0.00000 0.00116 0.00299 2.09140 A8 2.11686 -0.00010 0.00000 0.00302 0.00481 2.12167 A9 2.07536 -0.00019 0.00000 -0.00328 -0.00706 2.06830 A10 2.11153 0.00005 0.00000 0.00935 0.01056 2.12209 A11 2.09561 0.00087 0.00000 -0.01278 -0.01625 2.07936 A12 2.07347 -0.00087 0.00000 0.00692 0.00804 2.08152 A13 1.94117 0.00012 0.00000 0.00823 0.01085 1.95202 A14 1.87631 -0.00077 0.00000 0.00374 0.00762 1.88393 A15 1.99428 -0.00031 0.00000 -0.01303 -0.02387 1.97040 A16 1.83177 0.00008 0.00000 0.00909 0.00768 1.83945 A17 1.92853 0.00069 0.00000 -0.00473 0.00068 1.92921 A18 1.88273 0.00018 0.00000 -0.00140 -0.00064 1.88209 A19 1.85907 0.00065 0.00000 0.01503 0.01923 1.87830 A20 1.96013 0.00052 0.00000 -0.03745 -0.03334 1.92679 A21 1.92823 -0.00010 0.00000 0.04505 0.03091 1.95915 A22 1.86417 0.00016 0.00000 -0.00455 -0.00665 1.85752 A23 1.91128 -0.00128 0.00000 -0.00360 -0.00167 1.90961 A24 1.93771 0.00001 0.00000 -0.01459 -0.00881 1.92890 A25 1.96245 0.00128 0.00000 0.03517 0.01776 1.98021 A26 1.93352 -0.00038 0.00000 -0.03942 -0.03460 1.89892 A27 1.88268 0.00037 0.00000 0.01237 0.01813 1.90081 A28 1.90866 -0.00069 0.00000 -0.01376 -0.00758 1.90108 A29 1.92985 -0.00149 0.00000 -0.00616 -0.00236 1.92748 A30 1.84292 0.00088 0.00000 0.01027 0.00775 1.85066 D1 1.88249 -0.00024 0.00000 0.02432 0.02529 1.90778 D2 -1.33481 -0.00056 0.00000 0.03788 0.03737 -1.29744 D3 -0.19332 0.00044 0.00000 0.04266 0.04264 -0.15068 D4 2.87256 0.00012 0.00000 0.05623 0.05472 2.92729 D5 -2.31033 -0.00101 0.00000 0.03333 0.03186 -2.27847 D6 0.75555 -0.00133 0.00000 0.04690 0.04394 0.79949 D7 0.93844 0.00081 0.00000 0.19094 0.19192 1.13036 D8 2.97342 0.00168 0.00000 0.17447 0.17741 -3.13236 D9 -1.13593 0.00201 0.00000 0.16186 0.16413 -0.97181 D10 3.04129 -0.00006 0.00000 0.20208 0.20072 -3.04117 D11 -1.20691 0.00081 0.00000 0.18561 0.18621 -1.02071 D12 0.96692 0.00114 0.00000 0.17300 0.17293 1.13984 D13 -1.18791 -0.00006 0.00000 0.17782 0.17738 -1.01053 D14 0.84706 0.00081 0.00000 0.16134 0.16287 1.00994 D15 3.02089 0.00113 0.00000 0.14874 0.14959 -3.11270 D16 -0.02396 0.00012 0.00000 0.01146 0.01227 -0.01170 D17 -3.08772 -0.00053 0.00000 -0.04168 -0.04310 -3.13082 D18 -3.08856 0.00043 0.00000 -0.00225 0.00006 -3.08850 D19 0.13087 -0.00023 0.00000 -0.05539 -0.05530 0.07556 D20 -2.84209 0.00063 0.00000 -0.11034 -0.10671 -2.94881 D21 1.44489 0.00091 0.00000 -0.12761 -0.12621 1.31869 D22 -0.64390 0.00141 0.00000 -0.12038 -0.11597 -0.75987 D23 0.37565 -0.00005 0.00000 -0.16247 -0.16092 0.21473 D24 -1.62055 0.00023 0.00000 -0.17974 -0.18041 -1.80096 D25 2.57384 0.00073 0.00000 -0.17250 -0.17017 2.40367 D26 0.20281 -0.00113 0.00000 0.30159 0.30217 0.50498 D27 -1.93882 -0.00088 0.00000 0.32321 0.32476 -1.61406 D28 2.33526 -0.00194 0.00000 0.32493 0.32405 2.65931 D29 2.40759 -0.00065 0.00000 0.29844 0.29859 2.70619 D30 0.26597 -0.00040 0.00000 0.32006 0.32118 0.58715 D31 -1.74314 -0.00145 0.00000 0.32178 0.32047 -1.42266 D32 -1.88238 -0.00010 0.00000 0.30600 0.30773 -1.57465 D33 2.25918 0.00016 0.00000 0.32762 0.33032 2.58950 D34 0.25008 -0.00090 0.00000 0.32934 0.32961 0.57969 D35 0.65229 -0.00116 0.00000 -0.32771 -0.32718 0.32511 D36 2.80784 -0.00126 0.00000 -0.36398 -0.36491 2.44294 D37 -1.45323 -0.00146 0.00000 -0.36315 -0.36131 -1.81455 D38 -1.39007 -0.00113 0.00000 -0.37038 -0.36877 -1.75884 D39 0.76549 -0.00123 0.00000 -0.40665 -0.40650 0.35898 D40 2.78760 -0.00143 0.00000 -0.40581 -0.40291 2.38469 D41 2.83887 -0.00055 0.00000 -0.35378 -0.35439 2.48449 D42 -1.28876 -0.00065 0.00000 -0.39005 -0.39212 -1.68088 D43 0.73335 -0.00084 0.00000 -0.38921 -0.38853 0.34483 Item Value Threshold Converged? Maximum Force 0.003356 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.692807 0.001800 NO RMS Displacement 0.158161 0.001200 NO Predicted change in Energy=-9.735473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.327793 1.312666 1.420833 2 6 0 -0.299747 1.372651 -0.746005 3 6 0 0.074377 0.705470 0.554361 4 1 0 0.495130 1.235215 -1.496142 5 1 0 -0.419141 2.455318 -0.622670 6 6 0 0.012683 -0.629458 0.628239 7 1 0 0.224063 -1.159456 1.554950 8 6 0 -0.330728 -1.419645 -0.612410 9 1 0 -0.538774 -2.470376 -0.381895 10 1 0 0.557760 -1.433445 -1.262468 11 6 0 -1.611566 0.745329 -1.271103 12 1 0 -2.404965 0.987035 -0.554544 13 1 0 -1.901923 1.206991 -2.222850 14 6 0 -1.506275 -0.794572 -1.423627 15 1 0 -2.446169 -1.249770 -1.091166 16 1 0 -1.394211 -1.067942 -2.479544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.256678 0.000000 3 C 1.087971 1.508659 0.000000 4 H 2.922797 1.101555 2.159218 0.000000 5 H 2.457533 1.096190 2.165855 1.757127 0.000000 6 C 2.121165 2.448388 1.338393 2.867534 3.356648 7 H 2.477929 3.461263 2.121682 3.888070 4.268762 8 C 3.468898 2.795663 2.457963 2.917414 3.875985 9 H 4.279272 3.867631 3.367273 4.005235 4.933026 10 H 3.846312 2.979301 2.847716 2.679603 4.060315 11 C 3.365932 1.546004 2.485218 2.174580 2.183209 12 H 3.387642 2.148790 2.730584 3.059208 2.470626 13 H 4.273081 2.185287 3.445314 2.504948 2.513471 14 C 3.986880 2.571330 2.942962 2.851476 3.519257 15 H 4.535535 3.406370 3.589412 3.871743 4.249236 16 H 4.883189 3.187398 3.808717 3.137073 4.100257 6 7 8 9 10 6 C 0.000000 7 H 1.088289 0.000000 8 C 1.510476 2.252319 0.000000 9 H 2.171050 2.460041 1.095653 0.000000 10 H 2.125624 2.850310 1.100990 1.747290 0.000000 11 C 2.852319 3.870958 2.600295 3.504616 3.074591 12 H 3.139594 3.996146 3.177722 3.932705 3.890710 13 H 3.894479 4.938791 3.458524 4.332473 3.734204 14 C 2.558252 3.463976 1.559071 2.197632 2.166650 15 H 3.063837 3.760349 2.175581 2.372994 3.014411 16 H 3.439467 4.347911 2.177356 2.664343 2.329176 11 12 13 14 15 11 C 0.000000 12 H 1.096066 0.000000 13 H 1.096933 1.756325 0.000000 14 C 1.551014 2.176482 2.191243 0.000000 15 H 2.170106 2.300643 2.759092 1.095964 0.000000 16 H 2.189869 2.991685 2.344992 1.096471 1.751362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.351838 0.846418 -0.484492 2 6 0 1.111386 -0.822266 0.392644 3 6 0 1.360372 0.570218 -0.131805 4 1 0 0.958037 -0.805159 1.483338 5 1 0 1.971505 -1.478379 0.215603 6 6 0 0.325668 1.414753 -0.218088 7 1 0 0.438559 2.413906 -0.634408 8 6 0 -1.024211 0.979580 0.301516 9 1 0 -1.818984 1.671376 0.001164 10 1 0 -0.995701 1.026895 1.401119 11 6 0 -0.150397 -1.396595 -0.291591 12 1 0 0.069111 -1.498293 -1.360625 13 1 0 -0.360045 -2.407309 0.079580 14 6 0 -1.388282 -0.481054 -0.104319 15 1 0 -1.956865 -0.456097 -1.040923 16 1 0 -2.064665 -0.901175 0.649507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6516961 4.5405414 2.6095569 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2857500046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998056 0.003724 -0.001398 0.062200 Ang= 7.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638924329 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000576239 0.000016784 -0.000126698 2 6 -0.001383118 0.001978784 0.000050185 3 6 -0.000993264 -0.002305481 0.000038522 4 1 0.000268545 -0.000148871 0.000063731 5 1 -0.000120464 -0.000178478 0.000365677 6 6 -0.000356497 0.000382916 -0.000164612 7 1 0.000727134 0.000124956 -0.000127665 8 6 0.001059857 0.000934809 -0.001794860 9 1 -0.001028072 0.000522042 0.000703993 10 1 0.000334688 -0.000373749 0.000037638 11 6 0.000808247 -0.000619475 -0.001000310 12 1 0.000239866 0.000144773 0.000245534 13 1 0.000496999 -0.000392203 -0.000307983 14 6 -0.001236356 -0.000219278 0.002074375 15 1 -0.000302518 0.000078360 -0.000195197 16 1 0.000908715 0.000054110 0.000137673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002305481 RMS 0.000796539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001152171 RMS 0.000348315 Search for a saddle point. Step number 72 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 46 47 53 59 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00494 0.01006 0.01394 0.02061 Eigenvalues --- 0.03133 0.03262 0.04255 0.04738 0.04916 Eigenvalues --- 0.05209 0.05906 0.06143 0.07795 0.08406 Eigenvalues --- 0.08649 0.09177 0.09587 0.10116 0.11550 Eigenvalues --- 0.12090 0.15755 0.16003 0.19275 0.20373 Eigenvalues --- 0.21974 0.23952 0.25101 0.26570 0.36014 Eigenvalues --- 0.36021 0.36182 0.36209 0.36253 0.36294 Eigenvalues --- 0.37228 0.37242 0.37289 0.37308 0.38182 Eigenvalues --- 0.41431 0.505221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D34 D33 D31 D30 D32 1 0.25138 0.25129 0.24161 0.24153 0.24004 D28 D27 D29 D26 D42 1 0.23530 0.23522 0.23027 0.22397 -0.19510 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00262 -0.00091 -0.00048 0.00000 2 R2 0.06529 -0.00058 -0.00126 0.00494 3 R3 0.00167 -0.00006 0.00053 0.01006 4 R4 0.00083 0.00021 -0.00021 0.01394 5 R5 -0.25419 0.00467 0.00016 0.02061 6 R6 -0.04550 0.00257 -0.00037 0.03133 7 R7 -0.00254 -0.00030 0.00003 0.03262 8 R8 0.06727 -0.00236 0.00124 0.04255 9 R9 0.00069 -0.00134 0.00012 0.04738 10 R10 0.00153 0.00049 0.00018 0.04916 11 R11 -0.26939 -0.00879 -0.00025 0.05209 12 R12 0.00656 -0.00087 0.00030 0.05906 13 R13 0.00678 -0.00083 0.00094 0.06143 14 R14 -0.02382 0.00791 0.00072 0.07795 15 R15 0.00654 -0.00012 -0.00085 0.08406 16 R16 0.00667 0.00005 0.00027 0.08649 17 A1 -0.10299 -0.00118 0.00023 0.09177 18 A2 -0.04631 0.00745 0.00034 0.09587 19 A3 0.04930 -0.00027 -0.00061 0.10116 20 A4 -0.06168 0.00126 -0.00049 0.11550 21 A5 0.18613 -0.00437 0.00029 0.12090 22 A6 -0.02212 -0.00311 -0.00027 0.15755 23 A7 0.00466 0.00771 0.00002 0.16003 24 A8 0.02034 0.00995 0.00068 0.19275 25 A9 -0.02522 -0.01792 0.00035 0.20373 26 A10 0.01879 0.01455 -0.00042 0.21974 27 A11 -0.02202 -0.03339 -0.00021 0.23952 28 A12 0.00309 0.01930 -0.00026 0.25101 29 A13 -0.04552 0.01865 -0.00081 0.26570 30 A14 -0.09367 0.00445 0.00005 0.36014 31 A15 0.03136 -0.02791 0.00002 0.36021 32 A16 -0.07063 0.00990 0.00017 0.36182 33 A17 0.00590 0.00377 0.00018 0.36209 34 A18 0.17174 -0.00715 -0.00023 0.36253 35 A19 0.14318 0.00068 -0.00016 0.36294 36 A20 0.02741 -0.00676 -0.00002 0.37228 37 A21 0.02574 -0.00422 -0.00007 0.37242 38 A22 -0.08516 0.00081 0.00018 0.37289 39 A23 -0.08008 0.00323 -0.00007 0.37308 40 A24 -0.03390 0.00647 0.00044 0.38182 41 A25 0.02888 -0.01747 -0.00060 0.41431 42 A26 0.17225 -0.00243 -0.00116 0.50522 43 A27 0.01349 0.00083 0.000001000.00000 44 A28 -0.00295 0.00163 0.000001000.00000 45 A29 -0.02287 0.01769 0.000001000.00000 46 A30 -0.20189 0.00066 0.000001000.00000 47 D1 -0.28793 0.07899 0.000001000.00000 48 D2 -0.29092 0.07471 0.000001000.00000 49 D3 -0.11487 0.07344 0.000001000.00000 50 D4 -0.11785 0.06917 0.000001000.00000 51 D5 -0.09047 0.07270 0.000001000.00000 52 D6 -0.09345 0.06842 0.000001000.00000 53 D7 0.06477 0.03635 0.000001000.00000 54 D8 0.05889 0.03410 0.000001000.00000 55 D9 0.05373 0.03446 0.000001000.00000 56 D10 0.08256 0.03207 0.000001000.00000 57 D11 0.07669 0.02983 0.000001000.00000 58 D12 0.07153 0.03018 0.000001000.00000 59 D13 0.10421 0.02925 0.000001000.00000 60 D14 0.09833 0.02701 0.000001000.00000 61 D15 0.09317 0.02736 0.000001000.00000 62 D16 0.03202 0.00435 0.000001000.00000 63 D17 0.03983 -0.01987 0.000001000.00000 64 D18 0.03569 0.00881 0.000001000.00000 65 D19 0.04351 -0.01541 0.000001000.00000 66 D20 0.03281 -0.13141 0.000001000.00000 67 D21 0.19932 -0.15630 0.000001000.00000 68 D22 0.02901 -0.13347 0.000001000.00000 69 D23 0.04022 -0.15502 0.000001000.00000 70 D24 0.20673 -0.17991 0.000001000.00000 71 D25 0.03643 -0.15707 0.000001000.00000 72 D26 -0.01693 0.22397 0.000001000.00000 73 D27 -0.15573 0.23522 0.000001000.00000 74 D28 -0.01633 0.23530 0.000001000.00000 75 D29 -0.04867 0.23027 0.000001000.00000 76 D30 -0.18746 0.24153 0.000001000.00000 77 D31 -0.04806 0.24161 0.000001000.00000 78 D32 -0.03338 0.24004 0.000001000.00000 79 D33 -0.17218 0.25129 0.000001000.00000 80 D34 -0.03278 0.25138 0.000001000.00000 81 D35 -0.00526 -0.17450 0.000001000.00000 82 D36 0.23186 -0.18806 0.000001000.00000 83 D37 -0.02644 -0.17634 0.000001000.00000 84 D38 -0.14755 -0.17483 0.000001000.00000 85 D39 0.08957 -0.18839 0.000001000.00000 86 D40 -0.16873 -0.17667 0.000001000.00000 87 D41 0.02384 -0.18154 0.000001000.00000 88 D42 0.26096 -0.19510 0.000001000.00000 89 D43 0.00266 -0.18338 0.000001000.00000 RFO step: Lambda0=4.823455012D-04 Lambda=-4.20679450D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09520216 RMS(Int)= 0.01326932 Iteration 2 RMS(Cart)= 0.01319025 RMS(Int)= 0.00173047 Iteration 3 RMS(Cart)= 0.00013526 RMS(Int)= 0.00172602 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00172602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05597 0.00004 0.00000 -0.00031 -0.00031 2.05566 R2 2.85095 0.00040 0.00000 0.00078 0.00160 2.85255 R3 2.08164 0.00017 0.00000 0.00058 0.00058 2.08222 R4 2.07150 -0.00012 0.00000 -0.00032 -0.00032 2.07117 R5 2.92152 -0.00053 0.00000 0.00216 0.00287 2.92439 R6 2.52920 -0.00115 0.00000 -0.00100 0.00013 2.52933 R7 2.05657 -0.00003 0.00000 -0.00034 -0.00034 2.05623 R8 2.85439 -0.00053 0.00000 -0.00351 -0.00323 2.85116 R9 2.07048 -0.00016 0.00000 -0.00118 -0.00118 2.06931 R10 2.08057 0.00025 0.00000 0.00093 0.00093 2.08150 R11 2.94622 -0.00079 0.00000 -0.01417 -0.01574 2.93048 R12 2.07126 0.00002 0.00000 -0.00068 -0.00068 2.07058 R13 2.07290 -0.00003 0.00000 -0.00102 -0.00102 2.07189 R14 2.93099 -0.00050 0.00000 0.00982 0.00862 2.93961 R15 2.07107 0.00017 0.00000 -0.00003 -0.00003 2.07105 R16 2.07203 -0.00005 0.00000 0.00005 0.00005 2.07208 A1 1.93140 -0.00046 0.00000 -0.01089 -0.01110 1.92030 A2 1.94637 0.00033 0.00000 0.00553 0.00658 1.95296 A3 1.90047 -0.00030 0.00000 0.00989 0.00849 1.90895 A4 1.85297 0.00009 0.00000 0.00252 0.00234 1.85531 A5 1.90749 0.00002 0.00000 -0.00414 -0.00412 1.90338 A6 1.92470 0.00032 0.00000 -0.00352 -0.00279 1.92191 A7 2.09140 -0.00016 0.00000 0.00286 0.00376 2.09516 A8 2.12167 -0.00016 0.00000 0.00585 0.00674 2.12841 A9 2.06830 0.00034 0.00000 -0.00722 -0.00933 2.05897 A10 2.12209 -0.00020 0.00000 0.00961 0.01079 2.13288 A11 2.07936 0.00006 0.00000 -0.02646 -0.02886 2.05050 A12 2.08152 0.00014 0.00000 0.01709 0.01825 2.09977 A13 1.95202 -0.00035 0.00000 0.00839 0.00998 1.96200 A14 1.88393 0.00010 0.00000 0.00937 0.01121 1.89515 A15 1.97040 0.00008 0.00000 -0.02549 -0.03183 1.93857 A16 1.83945 0.00028 0.00000 0.01393 0.01303 1.85248 A17 1.92921 -0.00022 0.00000 -0.00554 -0.00268 1.92653 A18 1.88209 0.00016 0.00000 0.00245 0.00317 1.88526 A19 1.87830 -0.00033 0.00000 -0.00502 -0.00274 1.87557 A20 1.92679 -0.00010 0.00000 -0.01086 -0.00951 1.91728 A21 1.95915 0.00040 0.00000 0.00905 0.00308 1.96223 A22 1.85752 0.00030 0.00000 0.00306 0.00210 1.85962 A23 1.90961 -0.00025 0.00000 -0.00037 0.00065 1.91026 A24 1.92890 -0.00004 0.00000 0.00368 0.00618 1.93508 A25 1.98021 0.00000 0.00000 -0.00859 -0.01717 1.96304 A26 1.89892 0.00046 0.00000 -0.00060 0.00140 1.90033 A27 1.90081 -0.00064 0.00000 -0.00753 -0.00421 1.89660 A28 1.90108 -0.00015 0.00000 -0.00126 0.00132 1.90240 A29 1.92748 0.00019 0.00000 0.01627 0.01865 1.94613 A30 1.85066 0.00016 0.00000 0.00224 0.00088 1.85155 D1 1.90778 -0.00017 0.00000 0.02746 0.02785 1.93563 D2 -1.29744 0.00009 0.00000 0.05388 0.05372 -1.24372 D3 -0.15068 -0.00020 0.00000 0.02783 0.02796 -0.12272 D4 2.92729 0.00006 0.00000 0.05424 0.05383 2.98111 D5 -2.27847 -0.00062 0.00000 0.02195 0.02130 -2.25717 D6 0.79949 -0.00035 0.00000 0.04837 0.04717 0.84666 D7 1.13036 0.00059 0.00000 0.08992 0.09050 1.22086 D8 -3.13236 0.00071 0.00000 0.08494 0.08646 -3.04590 D9 -0.97181 0.00088 0.00000 0.08819 0.08964 -0.88217 D10 -3.04117 -0.00014 0.00000 0.08017 0.07961 -2.96156 D11 -1.02071 -0.00002 0.00000 0.07519 0.07557 -0.94514 D12 1.13984 0.00014 0.00000 0.07844 0.07875 1.21859 D13 -1.01053 0.00016 0.00000 0.07878 0.07845 -0.93208 D14 1.00994 0.00029 0.00000 0.07380 0.07441 1.08435 D15 -3.11270 0.00045 0.00000 0.07705 0.07759 -3.03511 D16 -0.01170 0.00006 0.00000 0.00517 0.00558 -0.00611 D17 -3.13082 0.00001 0.00000 -0.00753 -0.00810 -3.13892 D18 -3.08850 -0.00021 0.00000 -0.02161 -0.02068 -3.10919 D19 0.07556 -0.00026 0.00000 -0.03430 -0.03436 0.04120 D20 -2.94881 0.00066 0.00000 -0.08373 -0.08190 -3.03071 D21 1.31869 0.00046 0.00000 -0.11080 -0.11040 1.20828 D22 -0.75987 0.00015 0.00000 -0.10463 -0.10245 -0.86232 D23 0.21473 0.00062 0.00000 -0.09605 -0.09523 0.11950 D24 -1.80096 0.00042 0.00000 -0.12311 -0.12373 -1.92469 D25 2.40367 0.00011 0.00000 -0.11694 -0.11577 2.28789 D26 0.50498 0.00036 0.00000 0.22956 0.22917 0.73415 D27 -1.61406 0.00021 0.00000 0.23729 0.23776 -1.37630 D28 2.65931 0.00012 0.00000 0.23900 0.23822 2.89753 D29 2.70619 -0.00023 0.00000 0.21665 0.21635 2.92254 D30 0.58715 -0.00037 0.00000 0.22438 0.22494 0.81209 D31 -1.42266 -0.00047 0.00000 0.22610 0.22540 -1.19727 D32 -1.57465 0.00008 0.00000 0.23169 0.23225 -1.34240 D33 2.58950 -0.00007 0.00000 0.23942 0.24084 2.83034 D34 0.57969 -0.00017 0.00000 0.24114 0.24130 0.82099 D35 0.32511 -0.00057 0.00000 -0.21557 -0.21468 0.11043 D36 2.44294 -0.00008 0.00000 -0.22295 -0.22325 2.21968 D37 -1.81455 0.00013 0.00000 -0.21181 -0.21068 -2.02523 D38 -1.75884 -0.00024 0.00000 -0.21477 -0.21364 -1.97248 D39 0.35898 0.00025 0.00000 -0.22215 -0.22221 0.13678 D40 2.38469 0.00046 0.00000 -0.21101 -0.20964 2.17505 D41 2.48449 -0.00044 0.00000 -0.22043 -0.22024 2.26425 D42 -1.68088 0.00005 0.00000 -0.22781 -0.22881 -1.90968 D43 0.34483 0.00026 0.00000 -0.21666 -0.21624 0.12859 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.436816 0.001800 NO RMS Displacement 0.105522 0.001200 NO Predicted change in Energy= 3.124489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.236219 1.284318 1.466184 2 6 0 -0.289694 1.356475 -0.730259 3 6 0 0.029533 0.683956 0.582910 4 1 0 0.535168 1.201082 -1.444090 5 1 0 -0.399117 2.441221 -0.617968 6 6 0 0.004095 -0.653580 0.625716 7 1 0 0.193823 -1.208160 1.542464 8 6 0 -0.289488 -1.385959 -0.660290 9 1 0 -0.399955 -2.465041 -0.510395 10 1 0 0.567018 -1.257465 -1.340839 11 6 0 -1.586453 0.748561 -1.316502 12 1 0 -2.418577 1.076001 -0.683319 13 1 0 -1.772747 1.161133 -2.315081 14 6 0 -1.547360 -0.805981 -1.357562 15 1 0 -2.441434 -1.198644 -0.860013 16 1 0 -1.582723 -1.181909 -2.386996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.259679 0.000000 3 C 1.087808 1.509504 0.000000 4 H 2.926772 1.101862 2.152166 0.000000 5 H 2.466934 1.096018 2.171136 1.758781 0.000000 6 C 2.125021 2.442397 1.338463 2.829471 3.359631 7 H 2.494006 3.460695 2.127872 3.852333 4.282175 8 C 3.453786 2.743326 2.435543 2.826160 3.828984 9 H 4.285939 3.829424 3.360947 3.897012 4.907442 10 H 3.801245 2.817702 2.785465 2.460921 3.890532 11 C 3.369348 1.547522 2.494664 2.173093 2.182387 12 H 3.422236 2.147793 2.783932 3.052709 2.438507 13 H 4.283583 2.179281 3.445906 2.467123 2.530944 14 C 3.940057 2.579041 2.910660 2.893565 3.522753 15 H 4.329679 3.342972 3.425185 3.867816 4.180702 16 H 4.923192 3.295466 3.860203 3.324632 4.202077 6 7 8 9 10 6 C 0.000000 7 H 1.088109 0.000000 8 C 1.508769 2.262151 0.000000 9 H 2.176097 2.479224 1.095030 0.000000 10 H 2.132815 2.907772 1.101480 1.755822 0.000000 11 C 2.875422 3.895102 2.582423 3.519208 2.943157 12 H 3.251824 4.122637 3.254965 4.079671 3.845929 13 H 3.885697 4.935747 3.380247 4.276750 3.503322 14 C 2.522624 3.406408 1.550743 2.187855 2.162108 15 H 2.912919 3.566029 2.169297 2.427680 3.047201 16 H 3.445803 4.312477 2.166934 2.562616 2.391974 11 12 13 14 15 11 C 0.000000 12 H 1.095704 0.000000 13 H 1.096395 1.756983 0.000000 14 C 1.555576 2.180706 2.199359 0.000000 15 H 2.175083 2.281612 2.851827 1.095950 0.000000 16 H 2.207416 2.949462 2.351835 1.096497 1.751954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.464796 0.151655 -0.572201 2 6 0 0.838628 -1.084132 0.394525 3 6 0 1.451756 0.171555 -0.176374 4 1 0 0.720674 -0.984116 1.485480 5 1 0 1.476797 -1.960462 0.233148 6 6 0 0.697459 1.276522 -0.215956 7 1 0 1.059539 2.210960 -0.639873 8 6 0 -0.692280 1.192117 0.365323 9 1 0 -1.273837 2.103430 0.190998 10 1 0 -0.609671 1.086050 1.458568 11 6 0 -0.551782 -1.313189 -0.245097 12 1 0 -0.390009 -1.592932 -1.292065 13 1 0 -1.045704 -2.167019 0.233543 14 6 0 -1.450808 -0.045348 -0.180683 15 1 0 -1.820897 0.181130 -1.187087 16 1 0 -2.339533 -0.213843 0.439061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6759912 4.5559113 2.6476576 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8741994710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989800 -0.001097 -0.000460 0.142459 Ang= -16.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638559662 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000213853 0.000143925 0.000068655 2 6 -0.000783536 0.001492314 0.000741920 3 6 0.000207742 -0.000715693 0.000628713 4 1 0.000033302 0.000271318 0.000183211 5 1 0.000027922 -0.000304905 0.000454232 6 6 0.001063494 0.001023967 -0.001161213 7 1 0.000276102 0.000151091 -0.000208016 8 6 -0.000430822 -0.000956982 0.000233202 9 1 -0.000498208 -0.000095504 0.000776024 10 1 0.000028750 -0.000952942 -0.000003892 11 6 0.000217425 -0.000891769 -0.001273015 12 1 -0.000420889 -0.000122610 -0.000413037 13 1 0.000237929 -0.000201980 -0.000368374 14 6 -0.000774389 0.000286336 0.000687345 15 1 0.000389793 -0.000617762 0.000318538 16 1 0.000211532 0.001491195 -0.000664292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492314 RMS 0.000628721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080593 RMS 0.000397817 Search for a saddle point. Step number 73 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 60 61 62 63 64 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00352 0.01002 0.01394 0.02068 Eigenvalues --- 0.03151 0.03288 0.04222 0.04731 0.04912 Eigenvalues --- 0.05236 0.06021 0.06173 0.07734 0.08401 Eigenvalues --- 0.08603 0.09141 0.09388 0.10103 0.11331 Eigenvalues --- 0.12105 0.15755 0.16025 0.19033 0.20277 Eigenvalues --- 0.22042 0.24069 0.25042 0.26607 0.36014 Eigenvalues --- 0.36021 0.36182 0.36208 0.36253 0.36294 Eigenvalues --- 0.37228 0.37242 0.37288 0.37308 0.37909 Eigenvalues --- 0.41388 0.504811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D36 D43 1 0.24873 0.24776 0.23808 0.23757 0.23711 D38 D37 D41 D35 D33 1 0.22698 0.22692 0.22601 0.21582 -0.20505 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00259 -0.00011 0.00027 0.00045 2 R2 0.07101 0.00001 -0.00199 0.00352 3 R3 0.00224 0.00009 0.00102 0.01002 4 R4 0.00115 0.00050 0.00054 0.01394 5 R5 -0.27032 -0.00658 0.00027 0.02068 6 R6 -0.04582 -0.00133 0.00012 0.03151 7 R7 -0.00251 0.00049 0.00070 0.03288 8 R8 0.06975 0.00157 -0.00064 0.04222 9 R9 0.00088 -0.00001 -0.00028 0.04731 10 R10 0.00213 -0.00062 -0.00054 0.04912 11 R11 -0.28780 0.01337 -0.00104 0.05236 12 R12 0.00717 0.00042 0.00008 0.06021 13 R13 0.00736 0.00025 0.00126 0.06173 14 R14 -0.02483 -0.00866 -0.00113 0.07734 15 R15 0.00723 0.00015 0.00025 0.08401 16 R16 0.00739 0.00017 0.00019 0.08603 17 A1 -0.10813 0.01278 -0.00028 0.09141 18 A2 -0.04805 -0.00338 -0.00034 0.09388 19 A3 0.04995 -0.01961 0.00040 0.10103 20 A4 -0.06568 0.00202 0.00030 0.11331 21 A5 0.19654 0.00618 0.00007 0.12105 22 A6 -0.02111 0.00317 -0.00015 0.15755 23 A7 0.00406 -0.00163 0.00005 0.16025 24 A8 0.02066 -0.00421 0.00054 0.19033 25 A9 -0.02475 0.00511 0.00063 0.20277 26 A10 0.02079 -0.00491 -0.00044 0.22042 27 A11 -0.02592 0.01380 0.00105 0.24069 28 A12 0.00508 -0.00914 0.00002 0.25042 29 A13 -0.04451 -0.00848 0.00028 0.26607 30 A14 -0.09593 -0.01210 0.00027 0.36014 31 A15 0.02891 0.03155 -0.00009 0.36021 32 A16 -0.07222 -0.00668 -0.00004 0.36182 33 A17 0.00442 -0.00177 -0.00007 0.36208 34 A18 0.18298 -0.00458 -0.00002 0.36253 35 A19 0.15062 -0.00738 0.00036 0.36294 36 A20 0.03132 0.01406 0.00018 0.37228 37 A21 0.02295 -0.00485 0.00015 0.37242 38 A22 -0.08964 0.00290 0.00002 0.37288 39 A23 -0.08202 0.00178 0.00015 0.37308 40 A24 -0.03463 -0.00619 0.00048 0.37909 41 A25 0.02809 0.01293 0.00050 0.41388 42 A26 0.18039 0.01204 0.00001 0.50481 43 A27 0.01765 -0.01046 0.000001000.00000 44 A28 -0.00824 -0.00265 0.000001000.00000 45 A29 -0.02398 -0.00929 0.000001000.00000 46 A30 -0.20170 -0.00294 0.000001000.00000 47 D1 -0.29188 -0.00078 0.000001000.00000 48 D2 -0.29234 -0.02230 0.000001000.00000 49 D3 -0.10988 -0.00946 0.000001000.00000 50 D4 -0.11034 -0.03098 0.000001000.00000 51 D5 -0.08575 0.00248 0.000001000.00000 52 D6 -0.08622 -0.01905 0.000001000.00000 53 D7 0.06746 -0.12904 0.000001000.00000 54 D8 0.06054 -0.12234 0.000001000.00000 55 D9 0.05525 -0.12340 0.000001000.00000 56 D10 0.08557 -0.12156 0.000001000.00000 57 D11 0.07866 -0.11487 0.000001000.00000 58 D12 0.07336 -0.11592 0.000001000.00000 59 D13 0.10822 -0.11376 0.000001000.00000 60 D14 0.10130 -0.10706 0.000001000.00000 61 D15 0.09601 -0.10812 0.000001000.00000 62 D16 0.03035 -0.01075 0.000001000.00000 63 D17 0.03655 0.02204 0.000001000.00000 64 D18 0.03124 0.01115 0.000001000.00000 65 D19 0.03743 0.04393 0.000001000.00000 66 D20 0.02271 0.03959 0.000001000.00000 67 D21 0.19886 0.06051 0.000001000.00000 68 D22 0.01728 0.05494 0.000001000.00000 69 D23 0.02869 0.07170 0.000001000.00000 70 D24 0.20484 0.09262 0.000001000.00000 71 D25 0.02326 0.08705 0.000001000.00000 72 D26 0.00898 -0.19092 0.000001000.00000 73 D27 -0.12274 -0.20421 0.000001000.00000 74 D28 0.01034 -0.20155 0.000001000.00000 75 D29 -0.02438 -0.18021 0.000001000.00000 76 D30 -0.15610 -0.19350 0.000001000.00000 77 D31 -0.02302 -0.19084 0.000001000.00000 78 D32 -0.00435 -0.19176 0.000001000.00000 79 D33 -0.13607 -0.20505 0.000001000.00000 80 D34 -0.00300 -0.20239 0.000001000.00000 81 D35 -0.03026 0.21582 0.000001000.00000 82 D36 0.20984 0.23757 0.000001000.00000 83 D37 -0.05603 0.22692 0.000001000.00000 84 D38 -0.17887 0.22698 0.000001000.00000 85 D39 0.06124 0.24873 0.000001000.00000 86 D40 -0.20463 0.23808 0.000001000.00000 87 D41 0.00149 0.22601 0.000001000.00000 88 D42 0.24160 0.24776 0.000001000.00000 89 D43 -0.02427 0.23711 0.000001000.00000 RFO step: Lambda0=5.752950004D-04 Lambda=-1.08754674D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10677569 RMS(Int)= 0.12045803 Iteration 2 RMS(Cart)= 0.08989929 RMS(Int)= 0.03328352 Iteration 3 RMS(Cart)= 0.02972298 RMS(Int)= 0.00697748 Iteration 4 RMS(Cart)= 0.00078099 RMS(Int)= 0.00693458 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00693458 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00693458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 0.00017 0.00000 0.00099 0.00099 2.05665 R2 2.85255 0.00043 0.00000 -0.00129 0.00202 2.85456 R3 2.08222 -0.00012 0.00000 -0.00040 -0.00040 2.08182 R4 2.07117 -0.00026 0.00000 -0.00129 -0.00129 2.06988 R5 2.92439 0.00094 0.00000 0.01479 0.01288 2.93727 R6 2.52933 0.00000 0.00000 -0.00001 0.00565 2.53498 R7 2.05623 -0.00020 0.00000 -0.00087 -0.00087 2.05536 R8 2.85116 0.00020 0.00000 -0.00317 -0.00124 2.84992 R9 2.06931 0.00025 0.00000 0.00150 0.00150 2.07081 R10 2.08150 -0.00010 0.00000 0.00139 0.00139 2.08288 R11 2.93048 0.00049 0.00000 -0.02703 -0.02940 2.90108 R12 2.07058 0.00004 0.00000 -0.00041 -0.00041 2.07017 R13 2.07189 0.00022 0.00000 -0.00020 -0.00020 2.07168 R14 2.93961 -0.00038 0.00000 0.01724 0.01155 2.95116 R15 2.07105 0.00005 0.00000 -0.00044 -0.00044 2.07061 R16 2.07208 0.00010 0.00000 -0.00038 -0.00038 2.07170 A1 1.92030 -0.00039 0.00000 -0.03561 -0.03063 1.88967 A2 1.95296 -0.00005 0.00000 -0.00033 0.00367 1.95663 A3 1.90895 0.00017 0.00000 0.06366 0.04782 1.95677 A4 1.85531 0.00001 0.00000 -0.00825 -0.01059 1.84472 A5 1.90338 -0.00014 0.00000 -0.01281 -0.01171 1.89167 A6 1.92191 0.00038 0.00000 -0.00991 -0.00232 1.91959 A7 2.09516 0.00003 0.00000 -0.00444 -0.00294 2.09222 A8 2.12841 0.00013 0.00000 0.00053 0.00218 2.13059 A9 2.05897 -0.00016 0.00000 0.00638 0.00097 2.05994 A10 2.13288 -0.00047 0.00000 -0.00254 0.00008 2.13297 A11 2.05050 0.00083 0.00000 -0.00203 -0.00975 2.04075 A12 2.09977 -0.00036 0.00000 0.00508 0.00800 2.10777 A13 1.96200 0.00016 0.00000 0.00173 0.00656 1.96855 A14 1.89515 -0.00018 0.00000 0.03127 0.03505 1.93019 A15 1.93857 -0.00023 0.00000 -0.05409 -0.07017 1.86841 A16 1.85248 -0.00008 0.00000 0.00981 0.00744 1.85993 A17 1.92653 0.00033 0.00000 -0.00450 0.00308 1.92960 A18 1.88526 -0.00001 0.00000 0.02077 0.02198 1.90724 A19 1.87557 0.00003 0.00000 0.01943 0.02992 1.90548 A20 1.91728 0.00015 0.00000 -0.03793 -0.02852 1.88875 A21 1.96223 0.00021 0.00000 0.02929 -0.00270 1.95953 A22 1.85962 0.00003 0.00000 -0.00976 -0.01446 1.84517 A23 1.91026 -0.00052 0.00000 -0.00979 -0.00089 1.90936 A24 1.93508 0.00008 0.00000 0.00714 0.01655 1.95162 A25 1.96304 0.00048 0.00000 -0.00500 -0.03692 1.92613 A26 1.90033 -0.00038 0.00000 -0.03649 -0.02824 1.87209 A27 1.89660 0.00027 0.00000 0.02411 0.03563 1.93223 A28 1.90240 0.00000 0.00000 0.00532 0.01216 1.91456 A29 1.94613 -0.00076 0.00000 0.00270 0.01349 1.95963 A30 1.85155 0.00038 0.00000 0.00896 0.00430 1.85585 D1 1.93563 -0.00020 0.00000 -0.08760 -0.08573 1.84991 D2 -1.24372 -0.00034 0.00000 -0.01488 -0.01723 -1.26095 D3 -0.12272 0.00007 0.00000 -0.05403 -0.05552 -0.17824 D4 2.98111 -0.00008 0.00000 0.01868 0.01297 2.99409 D5 -2.25717 -0.00050 0.00000 -0.08565 -0.09016 -2.34733 D6 0.84666 -0.00065 0.00000 -0.01293 -0.02167 0.82500 D7 1.22086 0.00036 0.00000 0.35737 0.35669 1.57755 D8 -3.04590 0.00049 0.00000 0.33675 0.34060 -2.70530 D9 -0.88217 0.00085 0.00000 0.33880 0.33922 -0.54295 D10 -2.96156 -0.00010 0.00000 0.34467 0.34071 -2.62085 D11 -0.94514 0.00004 0.00000 0.32404 0.32462 -0.62052 D12 1.21859 0.00040 0.00000 0.32610 0.32324 1.54183 D13 -0.93208 0.00006 0.00000 0.32169 0.32008 -0.61200 D14 1.08435 0.00019 0.00000 0.30107 0.30399 1.38834 D15 -3.03511 0.00055 0.00000 0.30312 0.30261 -2.73250 D16 -0.00611 0.00007 0.00000 0.02605 0.02596 0.01985 D17 -3.13892 -0.00033 0.00000 -0.04118 -0.04510 3.09917 D18 -3.10919 0.00022 0.00000 -0.04803 -0.04401 3.12999 D19 0.04120 -0.00018 0.00000 -0.11526 -0.11507 -0.07387 D20 -3.03071 0.00050 0.00000 0.01038 0.01577 -3.01494 D21 1.20828 0.00061 0.00000 -0.02260 -0.02089 1.18739 D22 -0.86232 0.00087 0.00000 -0.03542 -0.02644 -0.88876 D23 0.11950 0.00011 0.00000 -0.05547 -0.05416 0.06534 D24 -1.92469 0.00023 0.00000 -0.08845 -0.09082 -2.01551 D25 2.28789 0.00048 0.00000 -0.10127 -0.09637 2.19152 D26 0.73415 -0.00064 0.00000 0.35214 0.34754 1.08169 D27 -1.37630 -0.00069 0.00000 0.37374 0.37308 -1.00321 D28 2.89753 -0.00108 0.00000 0.36968 0.36461 -3.02104 D29 2.92254 -0.00036 0.00000 0.31161 0.30963 -3.05102 D30 0.81209 -0.00041 0.00000 0.33321 0.33517 1.14726 D31 -1.19727 -0.00080 0.00000 0.32915 0.32670 -0.87057 D32 -1.34240 -0.00029 0.00000 0.33271 0.33315 -1.00924 D33 2.83034 -0.00034 0.00000 0.35431 0.35869 -3.09415 D34 0.82099 -0.00073 0.00000 0.35025 0.35022 1.17121 D35 0.11043 -0.00039 0.00000 -0.48132 -0.47823 -0.36781 D36 2.21968 -0.00056 0.00000 -0.52694 -0.52849 1.69119 D37 -2.02523 -0.00054 0.00000 -0.51113 -0.50732 -2.53255 D38 -1.97248 -0.00022 0.00000 -0.51780 -0.51360 -2.48608 D39 0.13678 -0.00038 0.00000 -0.56342 -0.56386 -0.42709 D40 2.17505 -0.00036 0.00000 -0.54761 -0.54269 1.63236 D41 2.26425 0.00002 0.00000 -0.50412 -0.50515 1.75910 D42 -1.90968 -0.00015 0.00000 -0.54974 -0.55541 -2.46509 D43 0.12859 -0.00013 0.00000 -0.53393 -0.53424 -0.40565 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.828967 0.001800 NO RMS Displacement 0.213832 0.001200 NO Predicted change in Energy= 1.633660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.130866 1.192502 1.543149 2 6 0 -0.331867 1.372915 -0.660806 3 6 0 -0.034630 0.634926 0.623267 4 1 0 0.566187 1.333448 -1.297654 5 1 0 -0.526774 2.436997 -0.489050 6 6 0 0.051229 -0.702941 0.575982 7 1 0 0.272571 -1.301171 1.456956 8 6 0 -0.255536 -1.360673 -0.746021 9 1 0 -0.289326 -2.453893 -0.678500 10 1 0 0.519800 -1.115584 -1.490105 11 6 0 -1.515002 0.735427 -1.441685 12 1 0 -2.451718 1.204943 -1.121989 13 1 0 -1.402225 0.989469 -2.502151 14 6 0 -1.606661 -0.807880 -1.221074 15 1 0 -2.340845 -1.025953 -0.437482 16 1 0 -1.947765 -1.336521 -2.118876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.259223 0.000000 3 C 1.088330 1.510571 0.000000 4 H 2.877417 1.101651 2.130458 0.000000 5 H 2.472062 1.095335 2.174147 1.751063 0.000000 6 C 2.129427 2.446546 1.341453 2.814707 3.365649 7 H 2.499182 3.464246 2.130230 3.822997 4.289498 8 C 3.450841 2.735981 2.430260 2.870160 3.816005 9 H 4.290511 3.827086 3.361588 3.931820 4.900314 10 H 3.831339 2.757844 2.799646 2.457020 3.836438 11 C 3.439045 1.554339 2.542760 2.170189 2.186194 12 H 3.711180 2.175930 3.035318 3.025743 2.371492 13 H 4.330825 2.164081 3.429906 2.333191 2.629510 14 C 3.829028 2.587444 2.820384 3.051626 3.497319 15 H 3.867014 3.136946 3.033535 3.841550 3.909672 16 H 4.911934 3.475362 3.881500 3.758071 4.349136 6 7 8 9 10 6 C 0.000000 7 H 1.087652 0.000000 8 C 1.508114 2.266175 0.000000 9 H 2.180719 2.490918 1.095825 0.000000 10 H 2.158367 2.963230 1.102214 1.761947 0.000000 11 C 2.931376 3.968031 2.542407 3.500928 2.751182 12 H 3.576014 4.511465 3.398080 4.273138 3.788176 13 H 3.801538 4.870986 3.149929 4.052283 3.024842 14 C 2.447248 3.308579 1.535185 2.176952 2.165386 15 H 2.617912 3.239535 2.134419 2.511142 3.049481 16 H 3.414625 4.209242 2.179209 2.464473 2.555982 11 12 13 14 15 11 C 0.000000 12 H 1.095485 0.000000 13 H 1.096287 1.747201 0.000000 14 C 1.561687 2.185268 2.216623 0.000000 15 H 2.189270 2.336181 3.034105 1.095718 0.000000 16 H 2.222351 2.776111 2.419658 1.096295 1.754437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.416943 -2.392366 -0.682140 2 6 0 -1.010797 -0.960535 0.325585 3 6 0 0.318337 -1.402949 -0.239655 4 1 0 -0.942691 -0.981279 1.424933 5 1 0 -1.819833 -1.651696 0.065748 6 6 0 1.356803 -0.559357 -0.142512 7 1 0 2.346242 -0.812391 -0.516638 8 6 0 1.077352 0.803630 0.439365 9 1 0 1.937817 1.478761 0.371327 10 1 0 0.824233 0.723958 1.509159 11 6 0 -1.382956 0.482730 -0.115380 12 1 0 -1.955917 0.437572 -1.047992 13 1 0 -2.065058 0.904348 0.632163 14 6 0 -0.122888 1.381438 -0.323756 15 1 0 0.145646 1.400381 -1.385890 16 1 0 -0.302486 2.422979 -0.032553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6956154 4.5719544 2.6745368 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.3030270493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.737321 -0.002602 0.003555 0.675528 Ang= -84.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637149435 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042953 -0.000233116 -0.000123911 2 6 -0.000122318 0.001561688 0.001537030 3 6 0.002523200 -0.002991940 0.000470138 4 1 -0.000462301 0.000174662 0.000116978 5 1 -0.000065581 -0.000064589 0.000994681 6 6 0.002303713 0.006100094 -0.000455447 7 1 0.000313135 -0.000146581 -0.000175594 8 6 0.000928258 -0.005637411 0.002459075 9 1 0.000544576 0.000137463 0.001867340 10 1 -0.000061259 -0.001207996 0.000287140 11 6 -0.003382140 -0.004426014 0.001047029 12 1 -0.000600527 -0.000450298 0.000684885 13 1 0.000251791 -0.002926194 -0.001033824 14 6 -0.001572612 0.006497292 -0.004669949 15 1 -0.000912939 0.000707779 -0.000531020 16 1 0.000272050 0.002905161 -0.002474550 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497292 RMS 0.002208874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007020252 RMS 0.001448509 Search for a saddle point. Step number 74 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 65 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00478 0.01029 0.01399 0.02063 Eigenvalues --- 0.03171 0.03355 0.04060 0.04708 0.04875 Eigenvalues --- 0.05269 0.05953 0.06366 0.07614 0.08315 Eigenvalues --- 0.08483 0.08943 0.09391 0.10025 0.11048 Eigenvalues --- 0.12207 0.15695 0.16019 0.18714 0.19901 Eigenvalues --- 0.22120 0.24255 0.25336 0.26605 0.36014 Eigenvalues --- 0.36021 0.36183 0.36208 0.36252 0.36295 Eigenvalues --- 0.37227 0.37242 0.37287 0.37311 0.37879 Eigenvalues --- 0.41444 0.504311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D39 D43 D40 D36 1 0.25694 0.25553 0.25163 0.25022 0.23286 D41 D38 D37 D35 D8 1 0.23139 0.22998 0.22756 0.20731 -0.19784 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00264 -0.00013 0.00106 0.00094 2 R2 0.06849 -0.00074 0.00366 0.00478 3 R3 0.00110 0.00057 0.00065 0.01029 4 R4 0.00018 -0.00043 0.00202 0.01399 5 R5 -0.23549 -0.00762 -0.00032 0.02063 6 R6 -0.03901 -0.00077 0.00078 0.03171 7 R7 -0.00279 -0.00014 0.00065 0.03355 8 R8 0.05725 -0.00095 0.00041 0.04060 9 R9 0.00029 -0.00007 -0.00055 0.04708 10 R10 0.00122 -0.00045 -0.00044 0.04875 11 R11 -0.26116 0.00625 0.00312 0.05269 12 R12 0.00561 -0.00033 0.00127 0.05953 13 R13 0.00579 0.00008 0.00437 0.06366 14 R14 -0.02015 0.00840 -0.00113 0.07614 15 R15 0.00566 -0.00006 0.00129 0.08315 16 R16 0.00579 0.00027 -0.00051 0.08483 17 A1 -0.09842 0.01299 -0.00220 0.08943 18 A2 -0.04633 0.00223 -0.00124 0.09391 19 A3 0.04885 -0.02511 0.00118 0.10025 20 A4 -0.05937 0.00512 0.00005 0.11048 21 A5 0.17095 0.00654 0.00046 0.12207 22 A6 -0.01507 0.00059 0.00037 0.15695 23 A7 0.00043 0.00535 0.00007 0.16019 24 A8 0.01430 0.00334 0.00215 0.18714 25 A9 -0.01484 -0.00807 0.00018 0.19901 26 A10 0.01797 0.00190 -0.00066 0.22120 27 A11 -0.02427 -0.00226 0.00542 0.24255 28 A12 0.00597 0.00171 -0.00483 0.25336 29 A13 -0.03719 -0.00397 0.00683 0.26605 30 A14 -0.07479 -0.00755 -0.00020 0.36014 31 A15 0.01304 0.02841 -0.00016 0.36021 32 A16 -0.06182 -0.00342 -0.00040 0.36183 33 A17 0.00663 -0.00834 -0.00030 0.36208 34 A18 0.16178 -0.00593 0.00027 0.36252 35 A19 0.13652 -0.01950 0.00011 0.36295 36 A20 0.02959 0.01296 0.00080 0.37227 37 A21 0.01211 0.00724 -0.00004 0.37242 38 A22 -0.07956 -0.00042 -0.00012 0.37287 39 A23 -0.06861 -0.00395 0.00098 0.37311 40 A24 -0.02997 0.00266 -0.00004 0.37879 41 A25 0.01689 0.01863 0.00224 0.41444 42 A26 0.17169 0.00939 -0.00356 0.50431 43 A27 0.00606 -0.02160 0.000001000.00000 44 A28 0.01744 0.00462 0.000001000.00000 45 A29 -0.00824 -0.00831 0.000001000.00000 46 A30 -0.20194 -0.00253 0.000001000.00000 47 D1 -0.28362 0.07661 0.000001000.00000 48 D2 -0.28001 0.05403 0.000001000.00000 49 D3 -0.12434 0.06110 0.000001000.00000 50 D4 -0.12073 0.03852 0.000001000.00000 51 D5 -0.10630 0.07790 0.000001000.00000 52 D6 -0.10269 0.05532 0.000001000.00000 53 D7 0.12228 -0.19408 0.000001000.00000 54 D8 0.11533 -0.19784 0.000001000.00000 55 D9 0.10647 -0.18033 0.000001000.00000 56 D10 0.14190 -0.18904 0.000001000.00000 57 D11 0.13495 -0.19279 0.000001000.00000 58 D12 0.12610 -0.17529 0.000001000.00000 59 D13 0.15828 -0.17897 0.000001000.00000 60 D14 0.15134 -0.18272 0.000001000.00000 61 D15 0.14248 -0.16522 0.000001000.00000 62 D16 0.03717 -0.01078 0.000001000.00000 63 D17 0.03116 0.01385 0.000001000.00000 64 D18 0.03320 0.01236 0.000001000.00000 65 D19 0.02719 0.03698 0.000001000.00000 66 D20 0.01953 -0.02321 0.000001000.00000 67 D21 0.17468 -0.01100 0.000001000.00000 68 D22 0.01362 -0.01666 0.000001000.00000 69 D23 0.01408 0.00104 0.000001000.00000 70 D24 0.16924 0.01326 0.000001000.00000 71 D25 0.00818 0.00760 0.000001000.00000 72 D26 0.04796 -0.11937 0.000001000.00000 73 D27 -0.08597 -0.14115 0.000001000.00000 74 D28 0.05387 -0.13212 0.000001000.00000 75 D29 0.01470 -0.11092 0.000001000.00000 76 D30 -0.11923 -0.13270 0.000001000.00000 77 D31 0.02061 -0.12367 0.000001000.00000 78 D32 0.04023 -0.12350 0.000001000.00000 79 D33 -0.09370 -0.14528 0.000001000.00000 80 D34 0.04614 -0.13625 0.000001000.00000 81 D35 -0.10565 0.20731 0.000001000.00000 82 D36 0.12549 0.23286 0.000001000.00000 83 D37 -0.12015 0.22756 0.000001000.00000 84 D38 -0.23904 0.22998 0.000001000.00000 85 D39 -0.00790 0.25553 0.000001000.00000 86 D40 -0.25354 0.25022 0.000001000.00000 87 D41 -0.08025 0.23139 0.000001000.00000 88 D42 0.15088 0.25694 0.000001000.00000 89 D43 -0.09476 0.25163 0.000001000.00000 RFO step: Lambda0=1.630952940D-03 Lambda=-3.08205490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10967501 RMS(Int)= 0.06900741 Iteration 2 RMS(Cart)= 0.06172272 RMS(Int)= 0.00452357 Iteration 3 RMS(Cart)= 0.00296283 RMS(Int)= 0.00356793 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00356793 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00356793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 -0.00022 0.00000 -0.00003 -0.00003 2.05662 R2 2.85456 0.00056 0.00000 -0.00207 -0.00207 2.85249 R3 2.08182 -0.00046 0.00000 -0.00186 -0.00186 2.07996 R4 2.06988 0.00011 0.00000 0.00187 0.00187 2.07175 R5 2.93727 0.00334 0.00000 0.01783 0.01461 2.95189 R6 2.53498 -0.00276 0.00000 -0.00676 -0.00481 2.53017 R7 2.05536 0.00000 0.00000 0.00110 0.00110 2.05646 R8 2.84992 0.00182 0.00000 0.00490 0.00711 2.85704 R9 2.07081 -0.00004 0.00000 -0.00006 -0.00006 2.07075 R10 2.08288 -0.00050 0.00000 0.00003 0.00003 2.08291 R11 2.90108 0.00605 0.00000 0.01252 0.01428 2.91536 R12 2.07017 0.00052 0.00000 0.00196 0.00196 2.07213 R13 2.07168 0.00035 0.00000 0.00037 0.00037 2.07206 R14 2.95116 -0.00702 0.00000 -0.03641 -0.03878 2.91239 R15 2.07061 0.00008 0.00000 0.00041 0.00041 2.07101 R16 2.07170 0.00055 0.00000 -0.00006 -0.00006 2.07164 A1 1.88967 -0.00075 0.00000 -0.02276 -0.01802 1.87165 A2 1.95663 -0.00054 0.00000 -0.01625 -0.01317 1.94346 A3 1.95677 0.00133 0.00000 0.05981 0.04594 2.00271 A4 1.84472 0.00030 0.00000 -0.01043 -0.01251 1.83221 A5 1.89167 -0.00087 0.00000 -0.01325 -0.01144 1.88022 A6 1.91959 0.00041 0.00000 -0.00202 0.00407 1.92366 A7 2.09222 0.00027 0.00000 -0.01818 -0.01534 2.07688 A8 2.13059 -0.00005 0.00000 -0.01653 -0.01345 2.11714 A9 2.05994 -0.00021 0.00000 0.03382 0.02757 2.08751 A10 2.13297 -0.00027 0.00000 -0.01498 -0.01275 2.12022 A11 2.04075 0.00080 0.00000 0.03576 0.03092 2.07166 A12 2.10777 -0.00055 0.00000 -0.02222 -0.02000 2.08777 A13 1.96855 -0.00026 0.00000 -0.00862 -0.00635 1.96220 A14 1.93019 -0.00116 0.00000 0.00026 0.00010 1.93029 A15 1.86841 0.00055 0.00000 -0.01367 -0.01703 1.85137 A16 1.85993 -0.00007 0.00000 0.00058 0.00000 1.85993 A17 1.92960 0.00174 0.00000 0.01621 0.01775 1.94735 A18 1.90724 -0.00083 0.00000 0.00606 0.00627 1.91351 A19 1.90548 0.00053 0.00000 0.03443 0.03983 1.94531 A20 1.88875 0.00082 0.00000 -0.02339 -0.01844 1.87031 A21 1.95953 0.00034 0.00000 0.01171 -0.00625 1.95327 A22 1.84517 0.00075 0.00000 0.00841 0.00596 1.85112 A23 1.90936 -0.00079 0.00000 0.00237 0.00805 1.91741 A24 1.95162 -0.00157 0.00000 -0.03233 -0.02850 1.92312 A25 1.92613 0.00103 0.00000 0.00632 -0.00498 1.92115 A26 1.87209 0.00014 0.00000 -0.01819 -0.01542 1.85667 A27 1.93223 0.00135 0.00000 0.03633 0.04016 1.97240 A28 1.91456 -0.00177 0.00000 -0.02362 -0.02215 1.89241 A29 1.95963 -0.00150 0.00000 -0.01188 -0.00749 1.95213 A30 1.85585 0.00076 0.00000 0.00992 0.00815 1.86400 D1 1.84991 0.00013 0.00000 -0.20501 -0.20399 1.64592 D2 -1.26095 -0.00065 0.00000 -0.17282 -0.17372 -1.43467 D3 -0.17824 0.00053 0.00000 -0.16905 -0.17111 -0.34935 D4 2.99409 -0.00024 0.00000 -0.13686 -0.14084 2.85325 D5 -2.34733 -0.00062 0.00000 -0.19986 -0.20235 -2.54969 D6 0.82500 -0.00140 0.00000 -0.16767 -0.17209 0.65291 D7 1.57755 0.00035 0.00000 0.36921 0.36824 1.94579 D8 -2.70530 0.00194 0.00000 0.38461 0.38597 -2.31933 D9 -0.54295 0.00076 0.00000 0.33462 0.33369 -0.20926 D10 -2.62085 -0.00033 0.00000 0.36886 0.36626 -2.25460 D11 -0.62052 0.00126 0.00000 0.38426 0.38399 -0.23653 D12 1.54183 0.00008 0.00000 0.33427 0.33172 1.87355 D13 -0.61200 -0.00024 0.00000 0.34796 0.34724 -0.26476 D14 1.38834 0.00136 0.00000 0.36336 0.36497 1.75331 D15 -2.73250 0.00018 0.00000 0.31337 0.31269 -2.41980 D16 0.01985 0.00033 0.00000 0.01226 0.01127 0.03112 D17 3.09917 -0.00022 0.00000 -0.01482 -0.01712 3.08205 D18 3.12999 0.00113 0.00000 -0.02068 -0.01972 3.11027 D19 -0.07387 0.00058 0.00000 -0.04777 -0.04812 -0.12199 D20 -3.01494 0.00007 0.00000 0.10563 0.10661 -2.90833 D21 1.18739 0.00114 0.00000 0.11045 0.11074 1.29814 D22 -0.88876 0.00245 0.00000 0.11118 0.11327 -0.77548 D23 0.06534 -0.00046 0.00000 0.07920 0.07898 0.14432 D24 -2.01551 0.00061 0.00000 0.08401 0.08312 -1.93239 D25 2.19152 0.00193 0.00000 0.08475 0.08565 2.27717 D26 1.08169 -0.00257 0.00000 0.08017 0.07715 1.15884 D27 -1.00321 -0.00110 0.00000 0.11605 0.11530 -0.88791 D28 -3.02104 -0.00279 0.00000 0.09547 0.09320 -2.92784 D29 -3.05102 -0.00147 0.00000 0.07061 0.06895 -2.98207 D30 1.14726 0.00000 0.00000 0.10650 0.10711 1.25437 D31 -0.87057 -0.00169 0.00000 0.08591 0.08501 -0.78556 D32 -1.00924 -0.00104 0.00000 0.08441 0.08343 -0.92581 D33 -3.09415 0.00043 0.00000 0.12030 0.12158 -2.97256 D34 1.17121 -0.00126 0.00000 0.09972 0.09948 1.27069 D35 -0.36781 0.00105 0.00000 -0.29396 -0.29283 -0.66063 D36 1.69119 0.00076 0.00000 -0.32685 -0.32741 1.36378 D37 -2.53255 -0.00038 0.00000 -0.33733 -0.33603 -2.86857 D38 -2.48608 0.00070 0.00000 -0.34699 -0.34524 -2.83132 D39 -0.42709 0.00042 0.00000 -0.37988 -0.37982 -0.80691 D40 1.63236 -0.00073 0.00000 -0.39036 -0.38844 1.24392 D41 1.75910 0.00122 0.00000 -0.33955 -0.34056 1.41854 D42 -2.46509 0.00093 0.00000 -0.37244 -0.37515 -2.84024 D43 -0.40565 -0.00022 0.00000 -0.38292 -0.38376 -0.78940 Item Value Threshold Converged? Maximum Force 0.007020 0.000450 NO RMS Force 0.001449 0.000300 NO Maximum Displacement 0.713438 0.001800 NO RMS Displacement 0.164620 0.001200 NO Predicted change in Energy= 1.150715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.203343 1.128108 1.553232 2 6 0 -0.418668 1.409652 -0.589073 3 6 0 -0.020410 0.605907 0.624969 4 1 0 0.495094 1.588287 -1.176099 5 1 0 -0.774440 2.407787 -0.307866 6 6 0 0.119053 -0.721779 0.522656 7 1 0 0.432860 -1.327236 1.370711 8 6 0 -0.282448 -1.396509 -0.769362 9 1 0 -0.350263 -2.485561 -0.668721 10 1 0 0.462511 -1.199519 -1.557487 11 6 0 -1.455996 0.710556 -1.524639 12 1 0 -2.426386 1.220529 -1.499524 13 1 0 -1.085934 0.813020 -2.551690 14 6 0 -1.637732 -0.778413 -1.170885 15 1 0 -2.283064 -0.848426 -0.287871 16 1 0 -2.139214 -1.330394 -1.974392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.248475 0.000000 3 C 1.088316 1.509475 0.000000 4 H 2.783187 1.100669 2.115339 0.000000 5 H 2.461164 1.096323 2.164605 1.742736 0.000000 6 C 2.119262 2.463349 1.338906 2.891986 3.358911 7 H 2.472793 3.472234 2.120997 3.871742 4.269144 8 C 3.464697 2.815245 2.454077 3.111112 3.863639 9 H 4.278102 3.896628 3.367434 4.191456 4.924937 10 H 3.893788 2.919260 2.873307 2.813962 4.013012 11 C 3.521512 1.562071 2.587019 2.167636 2.196736 12 H 4.030303 2.212605 3.268019 2.962246 2.357659 13 H 4.314152 2.157100 3.356993 2.234489 2.770390 14 C 3.800683 2.571429 2.785168 3.185945 3.412030 15 H 3.671317 2.943741 2.840416 3.800616 3.588770 16 H 4.896523 3.519551 3.872372 4.011926 4.314385 6 7 8 9 10 6 C 0.000000 7 H 1.088232 0.000000 8 C 1.511878 2.257515 0.000000 9 H 2.179579 2.472707 1.095793 0.000000 10 H 2.161758 2.931132 1.102230 1.761934 0.000000 11 C 2.953604 4.012907 2.527327 3.488611 2.707422 12 H 3.786956 4.785880 3.460997 4.328468 3.769048 13 H 3.641320 4.719392 2.950306 3.868776 2.726983 14 C 2.440816 3.323893 1.542744 2.196383 2.176652 15 H 2.538337 3.218135 2.129481 2.561440 3.045221 16 H 3.421320 4.219632 2.214509 2.497906 2.638164 11 12 13 14 15 11 C 0.000000 12 H 1.096522 0.000000 13 H 1.096485 1.752121 0.000000 14 C 1.541168 2.173879 2.178018 0.000000 15 H 2.155009 2.401921 3.052605 1.095932 0.000000 16 H 2.198760 2.610590 2.457009 1.096263 1.759926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.502001 -2.398984 -0.625059 2 6 0 -1.030708 -0.995027 0.232465 3 6 0 0.349533 -1.397444 -0.227437 4 1 0 -1.082298 -1.185953 1.315220 5 1 0 -1.801349 -1.639851 -0.205988 6 6 0 1.371937 -0.546570 -0.074563 7 1 0 2.384407 -0.816098 -0.368689 8 6 0 1.082809 0.856285 0.409356 9 1 0 1.937933 1.528637 0.277190 10 1 0 0.848094 0.854316 1.486303 11 6 0 -1.386165 0.507723 -0.003025 12 1 0 -2.163082 0.620967 -0.768491 13 1 0 -1.821174 0.887207 0.929197 14 6 0 -0.146551 1.338463 -0.388289 15 1 0 0.079022 1.154546 -1.444868 16 1 0 -0.328681 2.414627 -0.285854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7044914 4.5504465 2.6371394 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9513250979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003626 -0.003219 -0.004317 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637221559 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000233898 0.000198681 -0.000283482 2 6 -0.000507985 0.005949048 0.000095655 3 6 0.001590798 -0.003276587 -0.001166113 4 1 -0.000144342 0.000920716 0.000297627 5 1 -0.000210678 -0.000507156 0.001503211 6 6 0.001171256 0.000767807 0.001116526 7 1 0.000832360 0.000277364 -0.000045597 8 6 -0.001490385 0.000053304 0.000987017 9 1 -0.000257223 0.000469970 0.001827137 10 1 -0.000420500 -0.001293264 -0.000346187 11 6 0.001771225 -0.003996020 -0.000739637 12 1 0.000695110 0.000350509 0.002116434 13 1 -0.001724633 -0.002161756 -0.001442279 14 6 -0.001289345 0.002519570 -0.000099194 15 1 -0.002500286 -0.001358283 -0.001118245 16 1 0.002250730 0.001086097 -0.002702873 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949048 RMS 0.001659156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002908254 RMS 0.000996384 Search for a saddle point. Step number 75 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 66 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00469 0.01037 0.01384 0.02042 Eigenvalues --- 0.03176 0.03334 0.03862 0.04678 0.04884 Eigenvalues --- 0.05225 0.05807 0.06361 0.07618 0.08234 Eigenvalues --- 0.08426 0.08868 0.09587 0.10114 0.11119 Eigenvalues --- 0.12352 0.15631 0.15995 0.18774 0.19712 Eigenvalues --- 0.22106 0.24391 0.25544 0.26608 0.36014 Eigenvalues --- 0.36021 0.36183 0.36209 0.36252 0.36295 Eigenvalues --- 0.37227 0.37242 0.37288 0.37311 0.38284 Eigenvalues --- 0.41476 0.504431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D14 D10 D13 D8 1 0.24736 0.24422 0.24028 0.23715 0.23581 D12 D15 D7 D9 D40 1 0.23485 0.23172 0.22874 0.22331 -0.18975 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00320 0.00047 0.00029 0.00059 2 R2 0.05566 0.00173 -0.00492 0.00469 3 R3 -0.00128 -0.00089 -0.00129 0.01037 4 R4 -0.00137 0.00158 0.00171 0.01384 5 R5 -0.17928 0.00610 -0.00082 0.02042 6 R6 -0.03111 0.00040 -0.00149 0.03176 7 R7 -0.00321 0.00086 0.00057 0.03334 8 R8 0.04410 0.00079 -0.00146 0.03862 9 R9 -0.00143 0.00036 -0.00086 0.04678 10 R10 -0.00112 0.00028 -0.00108 0.04884 11 R11 -0.20061 -0.00407 0.00119 0.05225 12 R12 0.00278 -0.00022 0.00113 0.05807 13 R13 0.00278 0.00012 -0.00197 0.06361 14 R14 -0.01674 -0.01554 0.00040 0.07618 15 R15 0.00272 0.00108 0.00119 0.08234 16 R16 0.00276 0.00048 -0.00019 0.08426 17 A1 -0.07435 -0.00141 -0.00107 0.08868 18 A2 -0.04083 -0.01491 -0.00146 0.09587 19 A3 0.03644 0.01309 0.00157 0.10114 20 A4 -0.04535 -0.00671 -0.00051 0.11119 21 A5 0.12897 0.00726 -0.00022 0.12352 22 A6 -0.00757 0.00166 -0.00072 0.15631 23 A7 -0.00111 -0.01683 0.00025 0.15995 24 A8 0.00828 -0.01092 -0.00251 0.18774 25 A9 -0.00704 0.02655 -0.00075 0.19712 26 A10 0.01243 -0.00815 -0.00312 0.22106 27 A11 -0.01763 0.01393 0.00333 0.24391 28 A12 0.00456 -0.00473 -0.00129 0.25544 29 A13 -0.03126 -0.00310 0.00082 0.26608 30 A14 -0.05413 0.00097 -0.00012 0.36014 31 A15 0.00684 -0.00358 -0.00005 0.36021 32 A16 -0.04773 -0.00037 -0.00012 0.36183 33 A17 0.01132 0.00178 -0.00041 0.36209 34 A18 0.11965 0.00459 -0.00015 0.36252 35 A19 0.10720 0.00833 -0.00025 0.36295 36 A20 0.02509 0.00283 0.00002 0.37227 37 A21 0.00179 -0.00342 0.00047 0.37242 38 A22 -0.06036 0.00084 0.00041 0.37288 39 A23 -0.04866 0.00135 0.00083 0.37311 40 A24 -0.02759 -0.00997 0.00121 0.38284 41 A25 0.00799 -0.01050 0.00209 0.41476 42 A26 0.16158 0.00338 -0.00041 0.50443 43 A27 -0.02316 0.00994 0.000001000.00000 44 A28 0.05553 -0.00205 0.000001000.00000 45 A29 0.01669 0.00016 0.000001000.00000 46 A30 -0.21399 -0.00085 0.000001000.00000 47 D1 -0.26808 -0.17991 0.000001000.00000 48 D2 -0.27065 -0.15754 0.000001000.00000 49 D3 -0.15059 -0.16339 0.000001000.00000 50 D4 -0.15316 -0.14102 0.000001000.00000 51 D5 -0.13514 -0.16364 0.000001000.00000 52 D6 -0.13772 -0.14127 0.000001000.00000 53 D7 0.16082 0.22874 0.000001000.00000 54 D8 0.16005 0.23581 0.000001000.00000 55 D9 0.14348 0.22331 0.000001000.00000 56 D10 0.18083 0.24028 0.000001000.00000 57 D11 0.18007 0.24736 0.000001000.00000 58 D12 0.16349 0.23485 0.000001000.00000 59 D13 0.19364 0.23715 0.000001000.00000 60 D14 0.19287 0.24422 0.000001000.00000 61 D15 0.17630 0.23172 0.000001000.00000 62 D16 0.04577 -0.00093 0.000001000.00000 63 D17 0.03778 0.01229 0.000001000.00000 64 D18 0.04805 -0.02400 0.000001000.00000 65 D19 0.04006 -0.01078 0.000001000.00000 66 D20 0.01691 0.06813 0.000001000.00000 67 D21 0.13474 0.06998 0.000001000.00000 68 D22 0.01673 0.06607 0.000001000.00000 69 D23 0.00952 0.08090 0.000001000.00000 70 D24 0.12735 0.08275 0.000001000.00000 71 D25 0.00934 0.07884 0.000001000.00000 72 D26 0.03848 0.03344 0.000001000.00000 73 D27 -0.12235 0.03941 0.000001000.00000 74 D28 0.04934 0.03291 0.000001000.00000 75 D29 0.01128 0.02834 0.000001000.00000 76 D30 -0.14955 0.03431 0.000001000.00000 77 D31 0.02214 0.02781 0.000001000.00000 78 D32 0.03516 0.03189 0.000001000.00000 79 D33 -0.12566 0.03786 0.000001000.00000 80 D34 0.04602 0.03136 0.000001000.00000 81 D35 -0.12571 -0.17533 0.000001000.00000 82 D36 0.10381 -0.17820 0.000001000.00000 83 D37 -0.11399 -0.18042 0.000001000.00000 84 D38 -0.22978 -0.18465 0.000001000.00000 85 D39 -0.00026 -0.18753 0.000001000.00000 86 D40 -0.21805 -0.18975 0.000001000.00000 87 D41 -0.11140 -0.18061 0.000001000.00000 88 D42 0.11812 -0.18349 0.000001000.00000 89 D43 -0.09967 -0.18571 0.000001000.00000 RFO step: Lambda0=7.118774583D-04 Lambda=-3.69450467D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11691433 RMS(Int)= 0.15590485 Iteration 2 RMS(Cart)= 0.09696411 RMS(Int)= 0.06004332 Iteration 3 RMS(Cart)= 0.05154652 RMS(Int)= 0.00894317 Iteration 4 RMS(Cart)= 0.00229863 RMS(Int)= 0.00863832 Iteration 5 RMS(Cart)= 0.00000347 RMS(Int)= 0.00863832 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00863832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 -0.00010 0.00000 -0.00085 -0.00085 2.05577 R2 2.85249 0.00169 0.00000 -0.00295 -0.00196 2.85054 R3 2.07996 -0.00013 0.00000 0.00196 0.00196 2.08193 R4 2.07175 -0.00001 0.00000 -0.00308 -0.00308 2.06868 R5 2.95189 0.00291 0.00000 -0.01031 -0.01780 2.93408 R6 2.53017 -0.00031 0.00000 -0.00429 0.00109 2.53126 R7 2.05646 0.00005 0.00000 -0.00145 -0.00145 2.05502 R8 2.85704 0.00095 0.00000 -0.00968 -0.00538 2.85165 R9 2.07075 -0.00029 0.00000 0.00010 0.00010 2.07085 R10 2.08291 -0.00026 0.00000 -0.00081 -0.00081 2.08210 R11 2.91536 0.00076 0.00000 0.00956 0.01307 2.92843 R12 2.07213 -0.00040 0.00000 0.00021 0.00021 2.07234 R13 2.07206 0.00057 0.00000 0.00021 0.00021 2.07227 R14 2.91239 -0.00246 0.00000 0.03323 0.02744 2.93982 R15 2.07101 0.00065 0.00000 -0.00091 -0.00091 2.07010 R16 2.07164 0.00041 0.00000 0.00038 0.00038 2.07202 A1 1.87165 0.00002 0.00000 0.00838 0.01677 1.88842 A2 1.94346 0.00021 0.00000 0.02230 0.03110 1.97456 A3 2.00271 -0.00185 0.00000 -0.03562 -0.06565 1.93706 A4 1.83221 -0.00026 0.00000 0.01716 0.01317 1.84538 A5 1.88022 0.00020 0.00000 -0.00737 -0.00530 1.87492 A6 1.92366 0.00175 0.00000 -0.00088 0.01413 1.93779 A7 2.07688 -0.00106 0.00000 0.02387 0.02902 2.10590 A8 2.11714 -0.00047 0.00000 0.01584 0.02093 2.13806 A9 2.08751 0.00155 0.00000 -0.03633 -0.04832 2.03919 A10 2.12022 0.00005 0.00000 0.00722 0.01181 2.13202 A11 2.07166 -0.00071 0.00000 -0.01521 -0.02485 2.04681 A12 2.08777 0.00064 0.00000 0.00787 0.01261 2.10038 A13 1.96220 -0.00052 0.00000 -0.00566 -0.00067 1.96153 A14 1.93029 -0.00071 0.00000 -0.00594 -0.00620 1.92410 A15 1.85137 0.00145 0.00000 0.04906 0.04124 1.89261 A16 1.85993 0.00026 0.00000 -0.00544 -0.00680 1.85313 A17 1.94735 0.00018 0.00000 -0.01664 -0.01217 1.93518 A18 1.91351 -0.00073 0.00000 -0.01658 -0.01711 1.89639 A19 1.94531 -0.00092 0.00000 -0.04761 -0.03574 1.90957 A20 1.87031 0.00069 0.00000 0.01327 0.02772 1.89803 A21 1.95327 0.00188 0.00000 0.04280 -0.00108 1.95220 A22 1.85112 0.00063 0.00000 -0.00152 -0.00799 1.84313 A23 1.91741 -0.00105 0.00000 -0.01778 -0.00382 1.91359 A24 1.92312 -0.00128 0.00000 0.00970 0.02082 1.94395 A25 1.92115 -0.00011 0.00000 0.05608 0.02496 1.94611 A26 1.85667 0.00012 0.00000 0.00519 0.01451 1.87118 A27 1.97240 0.00047 0.00000 -0.05098 -0.04242 1.92998 A28 1.89241 -0.00006 0.00000 0.01292 0.01761 1.91002 A29 1.95213 -0.00051 0.00000 -0.02460 -0.01167 1.94047 A30 1.86400 0.00010 0.00000 0.00348 -0.00121 1.86279 D1 1.64592 -0.00032 0.00000 0.35117 0.35384 1.99976 D2 -1.43467 -0.00069 0.00000 0.28857 0.28568 -1.14899 D3 -0.34935 -0.00013 0.00000 0.31442 0.31061 -0.03874 D4 2.85325 -0.00051 0.00000 0.25182 0.24245 3.09570 D5 -2.54969 -0.00120 0.00000 0.32574 0.31924 -2.23045 D6 0.65291 -0.00157 0.00000 0.26314 0.25108 0.90400 D7 1.94579 0.00081 0.00000 -0.53858 -0.54086 1.40492 D8 -2.31933 0.00148 0.00000 -0.55794 -0.55383 -2.87317 D9 -0.20926 0.00148 0.00000 -0.51159 -0.50965 -0.71891 D10 -2.25460 -0.00019 0.00000 -0.55548 -0.56248 -2.81707 D11 -0.23653 0.00048 0.00000 -0.57484 -0.57545 -0.81198 D12 1.87355 0.00048 0.00000 -0.52849 -0.53127 1.34228 D13 -0.26476 0.00052 0.00000 -0.53965 -0.54244 -0.80719 D14 1.75331 0.00119 0.00000 -0.55901 -0.55541 1.19790 D15 -2.41980 0.00119 0.00000 -0.51266 -0.51123 -2.93103 D16 0.03112 -0.00044 0.00000 -0.01421 -0.01618 0.01495 D17 3.08205 -0.00066 0.00000 -0.01540 -0.02097 3.06109 D18 3.11027 -0.00008 0.00000 0.05010 0.05357 -3.11935 D19 -0.12199 -0.00029 0.00000 0.04891 0.04878 -0.07321 D20 -2.90833 0.00008 0.00000 -0.10953 -0.10642 -3.01475 D21 1.29814 0.00057 0.00000 -0.09487 -0.09324 1.20490 D22 -0.77548 0.00097 0.00000 -0.10070 -0.09373 -0.86921 D23 0.14432 -0.00015 0.00000 -0.11070 -0.11111 0.03321 D24 -1.93239 0.00034 0.00000 -0.09604 -0.09793 -2.03033 D25 2.27717 0.00073 0.00000 -0.10186 -0.09842 2.17875 D26 1.15884 -0.00131 0.00000 -0.19330 -0.19930 0.95954 D27 -0.88791 -0.00125 0.00000 -0.24063 -0.24286 -1.13077 D28 -2.92784 -0.00171 0.00000 -0.22032 -0.22732 3.12803 D29 -2.98207 -0.00088 0.00000 -0.17804 -0.18019 3.12093 D30 1.25437 -0.00082 0.00000 -0.22537 -0.22374 1.03063 D31 -0.78556 -0.00129 0.00000 -0.20507 -0.20820 -0.99376 D32 -0.92581 -0.00091 0.00000 -0.20550 -0.20617 -1.13198 D33 -2.97256 -0.00085 0.00000 -0.25282 -0.24972 3.06090 D34 1.27069 -0.00131 0.00000 -0.23252 -0.23418 1.03651 D35 -0.66063 0.00066 0.00000 0.48568 0.48278 -0.17786 D36 1.36378 0.00072 0.00000 0.53002 0.52556 1.88934 D37 -2.86857 0.00051 0.00000 0.52799 0.52815 -2.34043 D38 -2.83132 0.00128 0.00000 0.52975 0.53194 -2.29938 D39 -0.80691 0.00134 0.00000 0.57409 0.57473 -0.23218 D40 1.24392 0.00113 0.00000 0.57206 0.57731 1.82123 D41 1.41854 0.00189 0.00000 0.53642 0.53171 1.95025 D42 -2.84024 0.00194 0.00000 0.58075 0.57450 -2.26574 D43 -0.78940 0.00173 0.00000 0.57873 0.57708 -0.21232 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 1.073720 0.001800 NO RMS Displacement 0.251174 0.001200 NO Predicted change in Energy=-3.315632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.097781 1.231360 1.538399 2 6 0 -0.307691 1.354462 -0.687101 3 6 0 -0.026629 0.659060 0.621642 4 1 0 0.553274 1.191851 -1.354976 5 1 0 -0.403498 2.440198 -0.585328 6 6 0 0.050769 -0.677848 0.591645 7 1 0 0.229398 -1.267504 1.487738 8 6 0 -0.245847 -1.358372 -0.722158 9 1 0 -0.284547 -2.449450 -0.627655 10 1 0 0.550457 -1.141541 -1.452119 11 6 0 -1.556461 0.747724 -1.382204 12 1 0 -2.464108 1.166656 -0.931336 13 1 0 -1.569999 1.073194 -2.429301 14 6 0 -1.585057 -0.803656 -1.270112 15 1 0 -2.371387 -1.104035 -0.569062 16 1 0 -1.828149 -1.266088 -2.234112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.265483 0.000000 3 C 1.087864 1.508439 0.000000 4 H 2.929275 1.101707 2.127716 0.000000 5 H 2.494551 1.094696 2.184321 1.751039 0.000000 6 C 2.131579 2.427750 1.339483 2.745473 3.363604 7 H 2.502841 3.448637 2.127750 3.772844 4.294789 8 C 3.454694 2.713765 2.433904 2.746396 3.804301 9 H 4.287929 3.804447 3.360075 3.806575 4.891278 10 H 3.844317 2.748036 2.806364 2.335415 3.806601 11 C 3.391215 1.552650 2.522627 2.156147 2.197453 12 H 3.559080 2.178315 2.934400 3.047081 2.446987 13 H 4.306873 2.169745 3.444090 2.382549 2.574813 14 C 3.854993 2.574692 2.854290 2.926040 3.519602 15 H 3.999032 3.212006 3.166097 3.800316 4.053942 16 H 4.917142 3.401810 3.886772 3.533485 4.299380 6 7 8 9 10 6 C 0.000000 7 H 1.087467 0.000000 8 C 1.509030 2.262246 0.000000 9 H 2.176627 2.477101 1.095847 0.000000 10 H 2.154454 2.960018 1.101799 1.757157 0.000000 11 C 2.917452 3.935353 2.566907 3.522646 2.830780 12 H 3.470775 4.362572 3.367523 4.233077 3.832310 13 H 3.849566 4.905089 3.252727 4.160209 3.218116 14 C 2.481511 3.333638 1.549661 2.193791 2.169727 15 H 2.719507 3.319824 2.146170 2.483642 3.052601 16 H 3.444018 4.252725 2.190479 2.522648 2.506949 11 12 13 14 15 11 C 0.000000 12 H 1.096636 0.000000 13 H 1.096598 1.747017 0.000000 14 C 1.555687 2.183948 2.206017 0.000000 15 H 2.180440 2.301278 2.973726 1.095452 0.000000 16 H 2.203407 2.831945 2.361563 1.096463 1.758909 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.192898 -2.107030 -0.706357 2 6 0 -0.596139 -1.230150 0.371994 3 6 0 0.785091 -1.215881 -0.234133 4 1 0 -0.495865 -1.089545 1.460082 5 1 0 -1.112710 -2.186593 0.242655 6 6 0 1.463410 -0.062850 -0.166190 7 1 0 2.457267 0.049985 -0.592923 8 6 0 0.745518 1.128288 0.419468 9 1 0 1.323732 2.053951 0.320996 10 1 0 0.582064 0.981856 1.499191 11 6 0 -1.454029 -0.055681 -0.171487 12 1 0 -1.852581 -0.321484 -1.157953 13 1 0 -2.329824 0.070331 0.476302 14 6 0 -0.632453 1.261155 -0.276945 15 1 0 -0.442086 1.488564 -1.331487 16 1 0 -1.191281 2.110677 0.133246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7071414 4.5507839 2.6779045 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2755723144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984550 -0.002135 -0.002023 -0.175077 Ang= -20.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637568472 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001095695 -0.000048414 -0.000294948 2 6 0.000285228 0.001328004 -0.001036194 3 6 0.001470998 -0.001440248 -0.001026799 4 1 -0.000123458 0.001294325 0.000110226 5 1 -0.001630354 0.000016569 0.001618489 6 6 -0.002100758 0.001763218 0.000844388 7 1 0.001001414 -0.000314163 -0.000031893 8 6 -0.000168111 -0.001938820 -0.000557651 9 1 -0.000894733 0.000456489 0.001043046 10 1 0.000313849 -0.000768159 0.000252419 11 6 -0.001478161 0.000132351 -0.000076832 12 1 0.000680174 -0.000302853 0.000965341 13 1 0.001048045 -0.001516090 -0.000768868 14 6 0.000540004 0.001079368 0.000090652 15 1 -0.000810451 -0.000250146 -0.000637562 16 1 0.000770618 0.000508571 -0.000493815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100758 RMS 0.000958910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652706 RMS 0.000596884 Search for a saddle point. Step number 76 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 52 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00095 0.00489 0.00989 0.01379 0.02074 Eigenvalues --- 0.03166 0.03368 0.04055 0.04705 0.04873 Eigenvalues --- 0.05215 0.06034 0.06306 0.07653 0.08339 Eigenvalues --- 0.08514 0.09053 0.09302 0.10125 0.11130 Eigenvalues --- 0.12150 0.15613 0.16033 0.18834 0.20075 Eigenvalues --- 0.22075 0.24164 0.25183 0.26571 0.36014 Eigenvalues --- 0.36021 0.36183 0.36208 0.36252 0.36294 Eigenvalues --- 0.37226 0.37242 0.37286 0.37308 0.37719 Eigenvalues --- 0.41331 0.504341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D11 D13 D14 D7 1 0.25106 0.24448 0.24002 0.23345 0.23007 D12 D8 D40 D15 D39 1 0.22744 0.22350 -0.21945 0.21641 -0.21505 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00258 0.00043 0.00143 0.00095 2 R2 0.07398 0.00183 0.00361 0.00489 3 R3 0.00219 -0.00047 -0.00108 0.00989 4 R4 0.00078 0.00093 0.00055 0.01379 5 R5 -0.26814 0.01243 -0.00091 0.02074 6 R6 -0.04413 -0.00286 0.00008 0.03166 7 R7 -0.00269 0.00039 0.00097 0.03368 8 R8 0.06681 0.00017 0.00022 0.04055 9 R9 0.00110 0.00031 -0.00007 0.04705 10 R10 0.00222 0.00026 0.00100 0.04873 11 R11 -0.29041 -0.00586 0.00114 0.05215 12 R12 0.00742 -0.00015 0.00042 0.06034 13 R13 0.00741 0.00015 0.00214 0.06306 14 R14 -0.02503 -0.01096 0.00014 0.07653 15 R15 0.00709 0.00062 -0.00099 0.08339 16 R16 0.00738 0.00061 0.00001 0.08514 17 A1 -0.10973 -0.00210 -0.00029 0.09053 18 A2 -0.04671 -0.02237 -0.00029 0.09302 19 A3 0.05317 0.03525 -0.00030 0.10125 20 A4 -0.06855 -0.00791 0.00005 0.11130 21 A5 0.19350 0.00625 0.00092 0.12150 22 A6 -0.01686 -0.00979 0.00000 0.15613 23 A7 0.00385 -0.01721 -0.00015 0.16033 24 A8 0.01976 -0.01210 -0.00036 0.18834 25 A9 -0.02359 0.02956 -0.00012 0.20075 26 A10 0.02014 -0.00798 -0.00154 0.22075 27 A11 -0.02626 0.01344 0.00024 0.24164 28 A12 0.00522 -0.00570 -0.00015 0.25183 29 A13 -0.04289 -0.00718 0.00022 0.26571 30 A14 -0.08876 0.00475 -0.00032 0.36014 31 A15 0.02078 -0.00407 0.00016 0.36021 32 A16 -0.07206 -0.00031 -0.00044 0.36183 33 A17 0.00597 0.00276 -0.00014 0.36208 34 A18 0.18312 0.00466 0.00000 0.36252 35 A19 0.15488 0.00743 -0.00035 0.36294 36 A20 0.03231 -0.00989 -0.00013 0.37226 37 A21 0.01627 0.02377 0.00028 0.37242 38 A22 -0.09202 -0.00435 0.00025 0.37286 39 A23 -0.07947 0.00219 0.00020 0.37308 40 A24 -0.03323 -0.02051 0.00008 0.37719 41 A25 0.02316 0.00265 0.00088 0.41331 42 A26 0.17916 -0.00426 -0.00019 0.50434 43 A27 0.02135 0.00988 0.000001000.00000 44 A28 -0.00112 0.00020 0.000001000.00000 45 A29 -0.02290 -0.00933 0.000001000.00000 46 A30 -0.20232 0.00089 0.000001000.00000 47 D1 -0.28145 -0.16034 0.000001000.00000 48 D2 -0.27940 -0.12104 0.000001000.00000 49 D3 -0.09881 -0.13615 0.000001000.00000 50 D4 -0.09676 -0.09685 0.000001000.00000 51 D5 -0.08249 -0.13386 0.000001000.00000 52 D6 -0.08044 -0.09457 0.000001000.00000 53 D7 0.09284 0.23007 0.000001000.00000 54 D8 0.08435 0.22350 0.000001000.00000 55 D9 0.07586 0.20646 0.000001000.00000 56 D10 0.10656 0.25106 0.000001000.00000 57 D11 0.09808 0.24448 0.000001000.00000 58 D12 0.08959 0.22744 0.000001000.00000 59 D13 0.12652 0.24002 0.000001000.00000 60 D14 0.11804 0.23345 0.000001000.00000 61 D15 0.10954 0.21641 0.000001000.00000 62 D16 0.03403 0.00861 0.000001000.00000 63 D17 0.02343 0.00558 0.000001000.00000 64 D18 0.03202 -0.03146 0.000001000.00000 65 D19 0.02141 -0.03448 0.000001000.00000 66 D20 0.02444 0.05772 0.000001000.00000 67 D21 0.20149 0.05954 0.000001000.00000 68 D22 0.01822 0.05357 0.000001000.00000 69 D23 0.01494 0.05460 0.000001000.00000 70 D24 0.19199 0.05642 0.000001000.00000 71 D25 0.00872 0.05045 0.000001000.00000 72 D26 0.03815 0.06808 0.000001000.00000 73 D27 -0.08702 0.06898 0.000001000.00000 74 D28 0.04086 0.06514 0.000001000.00000 75 D29 0.00240 0.05809 0.000001000.00000 76 D30 -0.12277 0.05899 0.000001000.00000 77 D31 0.00510 0.05515 0.000001000.00000 78 D32 0.02706 0.06203 0.000001000.00000 79 D33 -0.09811 0.06294 0.000001000.00000 80 D34 0.02977 0.05909 0.000001000.00000 81 D35 -0.07697 -0.18481 0.000001000.00000 82 D36 0.15839 -0.18833 0.000001000.00000 83 D37 -0.10484 -0.19273 0.000001000.00000 84 D38 -0.22908 -0.21153 0.000001000.00000 85 D39 0.00627 -0.21505 0.000001000.00000 86 D40 -0.25695 -0.21945 0.000001000.00000 87 D41 -0.04749 -0.19536 0.000001000.00000 88 D42 0.18787 -0.19888 0.000001000.00000 89 D43 -0.07536 -0.20328 0.000001000.00000 RFO step: Lambda0=1.980586797D-03 Lambda=-2.17901732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10553976 RMS(Int)= 0.05365394 Iteration 2 RMS(Cart)= 0.04983738 RMS(Int)= 0.00359441 Iteration 3 RMS(Cart)= 0.00191629 RMS(Int)= 0.00311285 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00311285 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00311285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05577 -0.00015 0.00000 -0.00051 -0.00051 2.05526 R2 2.85054 0.00043 0.00000 -0.00166 -0.00085 2.84968 R3 2.08193 -0.00035 0.00000 0.00005 0.00005 2.08198 R4 2.06868 0.00031 0.00000 0.00058 0.00058 2.06926 R5 2.93408 0.00032 0.00000 -0.01795 -0.01974 2.91435 R6 2.53126 -0.00016 0.00000 0.00057 0.00306 2.53432 R7 2.05502 0.00031 0.00000 0.00070 0.00070 2.05572 R8 2.85165 0.00068 0.00000 -0.00044 0.00096 2.85262 R9 2.07085 -0.00033 0.00000 -0.00082 -0.00082 2.07003 R10 2.08210 -0.00009 0.00000 -0.00029 -0.00029 2.08180 R11 2.92843 0.00018 0.00000 0.00654 0.00649 2.93492 R12 2.07234 -0.00028 0.00000 -0.00099 -0.00099 2.07135 R13 2.07227 0.00027 0.00000 0.00000 0.00000 2.07227 R14 2.93982 -0.00049 0.00000 0.01278 0.01032 2.95015 R15 2.07010 0.00024 0.00000 0.00021 0.00021 2.07032 R16 2.07202 0.00005 0.00000 -0.00054 -0.00054 2.07147 A1 1.88842 0.00006 0.00000 0.01286 0.01459 1.90301 A2 1.97456 -0.00004 0.00000 0.01016 0.01277 1.98733 A3 1.93706 -0.00051 0.00000 -0.04016 -0.04854 1.88852 A4 1.84538 0.00020 0.00000 0.01470 0.01344 1.85882 A5 1.87492 -0.00018 0.00000 0.00441 0.00476 1.87968 A6 1.93779 0.00048 0.00000 0.00125 0.00553 1.94332 A7 2.10590 -0.00047 0.00000 0.00915 0.01047 2.11637 A8 2.13806 -0.00059 0.00000 0.00318 0.00433 2.14239 A9 2.03919 0.00106 0.00000 -0.01267 -0.01655 2.02265 A10 2.13202 0.00003 0.00000 0.00453 0.00538 2.13740 A11 2.04681 0.00022 0.00000 0.00081 -0.00251 2.04431 A12 2.10038 -0.00024 0.00000 -0.00043 0.00046 2.10084 A13 1.96153 0.00022 0.00000 0.00099 0.00323 1.96476 A14 1.92410 -0.00048 0.00000 -0.01672 -0.01570 1.90840 A15 1.89261 -0.00025 0.00000 0.03020 0.02471 1.91732 A16 1.85313 0.00012 0.00000 0.00045 -0.00035 1.85278 A17 1.93518 0.00018 0.00000 -0.01376 -0.01097 1.92421 A18 1.89639 0.00021 0.00000 -0.00255 -0.00225 1.89414 A19 1.90957 -0.00015 0.00000 -0.02553 -0.02205 1.88753 A20 1.89803 -0.00029 0.00000 0.01462 0.02012 1.91815 A21 1.95220 0.00072 0.00000 -0.00891 -0.02420 1.92800 A22 1.84313 0.00090 0.00000 0.01758 0.01545 1.85857 A23 1.91359 -0.00083 0.00000 -0.01230 -0.00908 1.90451 A24 1.94395 -0.00034 0.00000 0.01541 0.02033 1.96427 A25 1.94611 0.00074 0.00000 0.02125 0.00780 1.95391 A26 1.87118 0.00004 0.00000 0.01105 0.01546 1.88664 A27 1.92998 -0.00020 0.00000 -0.02749 -0.02363 1.90634 A28 1.91002 -0.00079 0.00000 -0.00622 -0.00328 1.90674 A29 1.94047 0.00004 0.00000 0.00522 0.00997 1.95043 A30 1.86279 0.00014 0.00000 -0.00462 -0.00664 1.85615 D1 1.99976 -0.00049 0.00000 0.10938 0.11041 2.11017 D2 -1.14899 -0.00118 0.00000 0.05612 0.05529 -1.09370 D3 -0.03874 -0.00075 0.00000 0.07701 0.07608 0.03734 D4 3.09570 -0.00144 0.00000 0.02375 0.02095 3.11665 D5 -2.23045 -0.00096 0.00000 0.09955 0.09721 -2.13324 D6 0.90400 -0.00165 0.00000 0.04629 0.04208 0.94608 D7 1.40492 0.00031 0.00000 -0.29934 -0.29927 1.10565 D8 -2.87317 0.00115 0.00000 -0.28419 -0.28207 3.12795 D9 -0.71891 0.00099 0.00000 -0.26031 -0.25861 -0.97752 D10 -2.81707 -0.00001 0.00000 -0.30364 -0.30568 -3.12275 D11 -0.81198 0.00082 0.00000 -0.28850 -0.28848 -1.10046 D12 1.34228 0.00067 0.00000 -0.26462 -0.26501 1.07726 D13 -0.80719 0.00039 0.00000 -0.28291 -0.28379 -1.09099 D14 1.19790 0.00122 0.00000 -0.26776 -0.26660 0.93131 D15 -2.93103 0.00106 0.00000 -0.24388 -0.24313 3.10902 D16 0.01495 -0.00017 0.00000 -0.02409 -0.02446 -0.00952 D17 3.06109 -0.00002 0.00000 0.03464 0.03274 3.09382 D18 -3.11935 0.00053 0.00000 0.03021 0.03154 -3.08781 D19 -0.07321 0.00068 0.00000 0.08894 0.08874 0.01553 D20 -3.01475 0.00047 0.00000 -0.03575 -0.03385 -3.04859 D21 1.20490 0.00050 0.00000 -0.02581 -0.02507 1.17983 D22 -0.86921 0.00067 0.00000 -0.03122 -0.02788 -0.89709 D23 0.03321 0.00063 0.00000 0.02215 0.02238 0.05559 D24 -2.03033 0.00066 0.00000 0.03208 0.03115 -1.99918 D25 2.17875 0.00084 0.00000 0.02668 0.02834 2.20709 D26 0.95954 -0.00122 0.00000 -0.19263 -0.19407 0.76547 D27 -1.13077 -0.00071 0.00000 -0.20437 -0.20466 -1.33543 D28 3.12803 -0.00079 0.00000 -0.19065 -0.19291 2.93512 D29 3.12093 -0.00100 0.00000 -0.17981 -0.18034 2.94059 D30 1.03063 -0.00049 0.00000 -0.19155 -0.19093 0.83969 D31 -0.99376 -0.00057 0.00000 -0.17783 -0.17918 -1.17294 D32 -1.13198 -0.00062 0.00000 -0.18856 -0.18820 -1.32018 D33 3.06090 -0.00011 0.00000 -0.20030 -0.19880 2.86211 D34 1.03651 -0.00019 0.00000 -0.18658 -0.18704 0.84947 D35 -0.17786 0.00040 0.00000 0.31409 0.31303 0.13517 D36 1.88934 0.00041 0.00000 0.33686 0.33499 2.22433 D37 -2.34043 0.00010 0.00000 0.33044 0.33075 -2.00968 D38 -2.29938 0.00069 0.00000 0.36082 0.36168 -1.93769 D39 -0.23218 0.00069 0.00000 0.38359 0.38364 0.15146 D40 1.82123 0.00039 0.00000 0.37718 0.37940 2.20064 D41 1.95025 0.00030 0.00000 0.33766 0.33610 2.28635 D42 -2.26574 0.00030 0.00000 0.36043 0.35805 -1.90768 D43 -0.21232 -0.00001 0.00000 0.35402 0.35382 0.14150 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.610107 0.001800 NO RMS Displacement 0.148414 0.001200 NO Predicted change in Energy= 1.716049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.123663 1.305392 1.487747 2 6 0 -0.273504 1.328517 -0.748485 3 6 0 -0.003207 0.698085 0.594468 4 1 0 0.526116 1.038868 -1.448863 5 1 0 -0.288480 2.423245 -0.729037 6 6 0 -0.005393 -0.642712 0.623017 7 1 0 0.128640 -1.207395 1.543105 8 6 0 -0.254773 -1.358625 -0.682353 9 1 0 -0.333145 -2.444164 -0.558276 10 1 0 0.596610 -1.188264 -1.360396 11 6 0 -1.600253 0.758539 -1.290020 12 1 0 -2.404388 1.059088 -0.608481 13 1 0 -1.831291 1.210039 -2.262283 14 6 0 -1.539345 -0.800141 -1.353223 15 1 0 -2.406049 -1.217018 -0.828533 16 1 0 -1.596897 -1.167444 -2.384426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.271345 0.000000 3 C 1.087596 1.507988 0.000000 4 H 2.976018 1.101734 2.138111 0.000000 5 H 2.516662 1.095003 2.192994 1.760175 0.000000 6 C 2.135304 2.416329 1.341103 2.720827 3.362779 7 H 2.513402 3.441504 2.132639 3.762387 4.303273 8 C 3.456810 2.688021 2.433848 2.635394 3.782309 9 H 4.295819 3.777944 3.363244 3.696348 4.870608 10 H 3.814960 2.732347 2.782011 2.230003 3.771604 11 C 3.314652 1.542205 2.470932 2.150641 2.192417 12 H 3.293308 2.152408 2.709812 3.048688 2.520422 13 H 4.230090 2.175390 3.430017 2.499663 2.490578 14 C 3.907682 2.549362 2.897914 2.767170 3.513473 15 H 4.257599 3.321732 3.386178 3.751189 4.212542 16 H 4.906013 3.264581 3.859256 3.201604 4.164770 6 7 8 9 10 6 C 0.000000 7 H 1.087839 0.000000 8 C 1.509540 2.263302 0.000000 9 H 2.179015 2.481662 1.095414 0.000000 10 H 2.143352 2.941033 1.101644 1.756453 0.000000 11 C 2.857760 3.857533 2.581078 3.521125 2.936188 12 H 3.188712 4.022747 3.235991 4.070054 3.823866 13 H 3.884783 4.915922 3.402885 4.301311 3.529867 14 C 2.506654 3.367008 1.553093 2.188532 2.170944 15 H 2.863559 3.471226 2.160882 2.424016 3.049535 16 H 3.442809 4.290055 2.175983 2.561621 2.420856 11 12 13 14 15 11 C 0.000000 12 H 1.096110 0.000000 13 H 1.096598 1.756783 0.000000 14 C 1.561150 2.181667 2.225409 0.000000 15 H 2.182912 2.286719 2.876907 1.095564 0.000000 16 H 2.215208 2.960315 2.392129 1.096177 1.754419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.406255 -0.405412 -0.644860 2 6 0 0.574697 -1.202150 0.436626 3 6 0 1.450890 -0.148624 -0.192973 4 1 0 0.411425 -0.947555 1.496032 5 1 0 1.009634 -2.206957 0.421663 6 6 0 0.944285 1.092742 -0.223313 7 1 0 1.463341 1.923860 -0.695771 8 6 0 -0.420995 1.294193 0.388358 9 1 0 -0.801950 2.310603 0.240997 10 1 0 -0.358178 1.145361 1.478093 11 6 0 -0.796242 -1.173369 -0.269132 12 1 0 -0.644869 -1.444814 -1.320255 13 1 0 -1.452667 -1.940411 0.158979 14 6 0 -1.418574 0.256442 -0.194744 15 1 0 -1.697523 0.581821 -1.202998 16 1 0 -2.339827 0.268101 0.399192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7116515 4.5763302 2.7059789 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.7105110636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.90D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897691 0.003167 0.001041 -0.440613 Ang= 52.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.636465118 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001002614 0.000123817 -0.000375226 2 6 0.001366740 0.003180203 0.000366860 3 6 0.001062245 -0.004176054 -0.001530734 4 1 0.000452105 0.003053443 -0.000178480 5 1 -0.000931114 -0.000028997 0.002500157 6 6 0.000991162 0.001999920 0.001197847 7 1 0.000760336 0.000040793 -0.000034643 8 6 -0.001458303 -0.001440448 0.001048267 9 1 -0.000394462 0.000278501 0.001041242 10 1 -0.000308577 -0.000887863 0.000309097 11 6 -0.001363109 -0.003312638 -0.000646193 12 1 -0.000039721 0.000828353 -0.000687728 13 1 0.000258075 -0.002886849 -0.001494553 14 6 -0.001448766 0.001972518 -0.000043567 15 1 -0.000431035 -0.000163141 -0.000530091 16 1 0.000481812 0.001418443 -0.000942254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004176054 RMS 0.001444261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003766949 RMS 0.001015949 Search for a saddle point. Step number 77 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 73 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00633 0.00958 0.01415 0.02094 Eigenvalues --- 0.03199 0.03393 0.04206 0.04734 0.04939 Eigenvalues --- 0.05295 0.06048 0.06449 0.07578 0.08259 Eigenvalues --- 0.08406 0.08985 0.09240 0.09993 0.11179 Eigenvalues --- 0.11964 0.15700 0.16001 0.18702 0.19993 Eigenvalues --- 0.21991 0.24021 0.24973 0.26566 0.36015 Eigenvalues --- 0.36021 0.36183 0.36208 0.36252 0.36293 Eigenvalues --- 0.37226 0.37242 0.37284 0.37304 0.37649 Eigenvalues --- 0.41288 0.503861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D43 D42 D38 1 0.26249 0.26239 0.25536 0.25526 0.23800 D41 D37 D36 D35 D10 1 0.23087 0.22884 0.22874 0.20435 -0.17467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00259 -0.00005 -0.00077 0.00110 2 R2 0.07536 0.00009 0.00490 0.00633 3 R3 0.00286 0.00048 -0.00081 0.00958 4 R4 0.00132 -0.00030 0.00249 0.01415 5 R5 -0.29362 -0.00793 -0.00107 0.02094 6 R6 -0.04748 0.00004 -0.00091 0.03199 7 R7 -0.00251 -0.00001 0.00155 0.03393 8 R8 0.07559 0.00021 0.00017 0.04206 9 R9 0.00145 0.00009 -0.00069 0.04734 10 R10 0.00283 -0.00056 -0.00095 0.04939 11 R11 -0.30859 0.00546 -0.00230 0.05295 12 R12 0.00824 -0.00027 0.00101 0.06048 13 R13 0.00839 -0.00029 0.00280 0.06449 14 R14 -0.02604 0.00081 -0.00026 0.07578 15 R15 0.00807 0.00011 -0.00134 0.08259 16 R16 0.00826 0.00023 0.00025 0.08406 17 A1 -0.11205 0.00731 -0.00103 0.08985 18 A2 -0.04564 0.00697 -0.00061 0.09240 19 A3 0.05046 -0.03242 0.00068 0.09993 20 A4 -0.07125 0.00463 -0.00105 0.11179 21 A5 0.20966 0.00591 -0.00003 0.11964 22 A6 -0.01987 0.00873 -0.00042 0.15700 23 A7 0.00704 0.00147 0.00015 0.16001 24 A8 0.02438 -0.00076 0.00270 0.18702 25 A9 -0.03174 -0.00263 0.00000 0.19993 26 A10 0.02229 -0.00112 -0.00057 0.21991 27 A11 -0.02697 0.00370 0.00399 0.24021 28 A12 0.00463 -0.00189 -0.00062 0.24973 29 A13 -0.04706 -0.00297 0.00256 0.26566 30 A14 -0.10067 -0.01028 -0.00016 0.36015 31 A15 0.02951 0.02688 -0.00009 0.36021 32 A16 -0.07723 -0.00303 -0.00031 0.36183 33 A17 0.00298 -0.00548 -0.00058 0.36208 34 A18 0.19814 -0.00668 0.00010 0.36252 35 A19 0.16428 -0.01757 -0.00006 0.36293 36 A20 0.03385 0.02287 0.00003 0.37226 37 A21 0.01776 -0.01408 0.00010 0.37242 38 A22 -0.09651 0.00391 0.00004 0.37284 39 A23 -0.08468 -0.00598 0.00054 0.37304 40 A24 -0.03104 0.01007 0.00045 0.37649 41 A25 0.02662 0.00058 0.00165 0.41288 42 A26 0.18721 0.01628 -0.00106 0.50386 43 A27 0.02822 -0.01899 0.000001000.00000 44 A28 -0.01301 0.00553 0.000001000.00000 45 A29 -0.02942 -0.00017 0.000001000.00000 46 A30 -0.20362 -0.00266 0.000001000.00000 47 D1 -0.27712 0.04786 0.000001000.00000 48 D2 -0.28192 0.01420 0.000001000.00000 49 D3 -0.08015 0.03249 0.000001000.00000 50 D4 -0.08495 -0.00117 0.000001000.00000 51 D5 -0.06075 0.04093 0.000001000.00000 52 D6 -0.06555 0.00726 0.000001000.00000 53 D7 0.03794 -0.16920 0.000001000.00000 54 D8 0.03331 -0.16205 0.000001000.00000 55 D9 0.03001 -0.14291 0.000001000.00000 56 D10 0.04569 -0.17467 0.000001000.00000 57 D11 0.04106 -0.16752 0.000001000.00000 58 D12 0.03776 -0.14838 0.000001000.00000 59 D13 0.07349 -0.16076 0.000001000.00000 60 D14 0.06887 -0.15361 0.000001000.00000 61 D15 0.06557 -0.13447 0.000001000.00000 62 D16 0.02787 -0.01379 0.000001000.00000 63 D17 0.02648 0.00677 0.000001000.00000 64 D18 0.03347 0.02034 0.000001000.00000 65 D19 0.03208 0.04091 0.000001000.00000 66 D20 0.02221 0.01045 0.000001000.00000 67 D21 0.21319 0.02277 0.000001000.00000 68 D22 0.01456 0.02101 0.000001000.00000 69 D23 0.02128 0.03057 0.000001000.00000 70 D24 0.21227 0.04289 0.000001000.00000 71 D25 0.01363 0.04113 0.000001000.00000 72 D26 0.01124 -0.15468 0.000001000.00000 73 D27 -0.11230 -0.17263 0.000001000.00000 74 D28 0.01251 -0.16828 0.000001000.00000 75 D29 -0.02596 -0.14351 0.000001000.00000 76 D30 -0.14949 -0.16145 0.000001000.00000 77 D31 -0.02468 -0.15711 0.000001000.00000 78 D32 -0.00354 -0.15400 0.000001000.00000 79 D33 -0.12708 -0.17194 0.000001000.00000 80 D34 -0.00227 -0.16759 0.000001000.00000 81 D35 -0.01804 0.20435 0.000001000.00000 82 D36 0.22411 0.22874 0.000001000.00000 83 D37 -0.05276 0.22884 0.000001000.00000 84 D38 -0.17771 0.23800 0.000001000.00000 85 D39 0.06444 0.26239 0.000001000.00000 86 D40 -0.21243 0.26249 0.000001000.00000 87 D41 0.01681 0.23087 0.000001000.00000 88 D42 0.25896 0.25526 0.000001000.00000 89 D43 -0.01791 0.25536 0.000001000.00000 RFO step: Lambda0=1.500963988D-03 Lambda=-3.44260947D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11096528 RMS(Int)= 0.10745479 Iteration 2 RMS(Cart)= 0.08393510 RMS(Int)= 0.02360587 Iteration 3 RMS(Cart)= 0.01896434 RMS(Int)= 0.00532553 Iteration 4 RMS(Cart)= 0.00039427 RMS(Int)= 0.00531004 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00531004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05526 -0.00012 0.00000 0.00056 0.00056 2.05582 R2 2.84968 0.00089 0.00000 0.00242 0.00431 2.85399 R3 2.08198 -0.00036 0.00000 0.00116 0.00116 2.08314 R4 2.06926 0.00003 0.00000 -0.00002 -0.00002 2.06924 R5 2.91435 0.00377 0.00000 -0.00546 -0.00350 2.91085 R6 2.53432 -0.00099 0.00000 -0.00585 -0.00267 2.53164 R7 2.05572 0.00004 0.00000 0.00014 0.00014 2.05586 R8 2.85262 0.00086 0.00000 -0.00094 0.00050 2.85312 R9 2.07003 -0.00013 0.00000 0.00049 0.00049 2.07053 R10 2.08180 -0.00056 0.00000 -0.00138 -0.00138 2.08042 R11 2.93492 0.00166 0.00000 0.00791 0.00391 2.93884 R12 2.07135 -0.00017 0.00000 -0.00094 -0.00094 2.07041 R13 2.07227 0.00008 0.00000 -0.00040 -0.00040 2.07187 R14 2.95015 -0.00227 0.00000 -0.00771 -0.01164 2.93850 R15 2.07032 0.00015 0.00000 0.00113 0.00113 2.07144 R16 2.07147 0.00039 0.00000 0.00124 0.00124 2.07271 A1 1.90301 -0.00044 0.00000 0.01936 0.02006 1.92307 A2 1.98733 -0.00005 0.00000 -0.01114 -0.00803 1.97930 A3 1.88852 -0.00051 0.00000 -0.04325 -0.04984 1.83868 A4 1.85882 -0.00039 0.00000 0.00608 0.00500 1.86382 A5 1.87968 0.00013 0.00000 0.02604 0.02613 1.90582 A6 1.94332 0.00124 0.00000 0.00702 0.00983 1.95314 A7 2.11637 -0.00096 0.00000 -0.01726 -0.01476 2.10162 A8 2.14239 -0.00075 0.00000 -0.01653 -0.01405 2.12834 A9 2.02265 0.00168 0.00000 0.03109 0.02481 2.04746 A10 2.13740 0.00000 0.00000 -0.01318 -0.01108 2.12633 A11 2.04431 -0.00022 0.00000 0.02712 0.02150 2.06581 A12 2.10084 0.00020 0.00000 -0.01190 -0.00994 2.09090 A13 1.96476 -0.00031 0.00000 -0.01767 -0.01456 1.95020 A14 1.90840 -0.00075 0.00000 -0.02753 -0.02112 1.88727 A15 1.91732 0.00108 0.00000 0.07927 0.06234 1.97966 A16 1.85278 0.00017 0.00000 -0.00815 -0.01089 1.84189 A17 1.92421 0.00033 0.00000 -0.01333 -0.00462 1.91959 A18 1.89414 -0.00060 0.00000 -0.01675 -0.01589 1.87826 A19 1.88753 -0.00021 0.00000 -0.04538 -0.03987 1.84766 A20 1.91815 0.00052 0.00000 0.04591 0.05242 1.97057 A21 1.92800 0.00133 0.00000 0.00716 -0.01324 1.91476 A22 1.85857 0.00050 0.00000 0.00818 0.00571 1.86428 A23 1.90451 -0.00105 0.00000 -0.01515 -0.01230 1.89222 A24 1.96427 -0.00112 0.00000 -0.00347 0.00380 1.96807 A25 1.95391 0.00007 0.00000 0.01979 -0.00712 1.94679 A26 1.88664 0.00011 0.00000 0.03623 0.04373 1.93037 A27 1.90634 0.00057 0.00000 -0.04608 -0.03759 1.86875 A28 1.90674 -0.00052 0.00000 0.01133 0.01985 1.92659 A29 1.95043 -0.00042 0.00000 -0.01656 -0.01113 1.93931 A30 1.85615 0.00020 0.00000 -0.00381 -0.00725 1.84890 D1 2.11017 -0.00129 0.00000 -0.04376 -0.04212 2.06805 D2 -1.09370 -0.00180 0.00000 -0.09159 -0.09287 -1.18657 D3 0.03734 -0.00046 0.00000 -0.05780 -0.05729 -0.01995 D4 3.11665 -0.00097 0.00000 -0.10562 -0.10804 3.00861 D5 -2.13324 -0.00165 0.00000 -0.02620 -0.02842 -2.16166 D6 0.94608 -0.00216 0.00000 -0.07402 -0.07917 0.86691 D7 1.10565 0.00151 0.00000 -0.23708 -0.23573 0.86993 D8 3.12795 0.00227 0.00000 -0.22801 -0.22431 2.90364 D9 -0.97752 0.00214 0.00000 -0.19503 -0.19083 -1.16835 D10 -3.12275 0.00079 0.00000 -0.22325 -0.22542 2.93502 D11 -1.10046 0.00156 0.00000 -0.21418 -0.21400 -1.31446 D12 1.07726 0.00142 0.00000 -0.18120 -0.18052 0.89674 D13 -1.09099 0.00109 0.00000 -0.19657 -0.19748 -1.28847 D14 0.93131 0.00185 0.00000 -0.18750 -0.18606 0.74524 D15 3.10902 0.00172 0.00000 -0.15452 -0.15259 2.95644 D16 -0.00952 -0.00043 0.00000 -0.02708 -0.02537 -0.03488 D17 3.09382 -0.00106 0.00000 0.03397 0.03194 3.12576 D18 -3.08781 0.00010 0.00000 0.02152 0.02621 -3.06160 D19 0.01553 -0.00053 0.00000 0.08257 0.08352 0.09905 D20 -3.04859 0.00046 0.00000 0.08404 0.09050 -2.95810 D21 1.17983 0.00093 0.00000 0.12307 0.12562 1.30545 D22 -0.89709 0.00146 0.00000 0.11256 0.12086 -0.77623 D23 0.05559 -0.00016 0.00000 0.14368 0.14656 0.20215 D24 -1.99918 0.00031 0.00000 0.18271 0.18169 -1.81749 D25 2.20709 0.00084 0.00000 0.17221 0.17692 2.38401 D26 0.76547 -0.00129 0.00000 -0.37034 -0.36820 0.39728 D27 -1.33543 -0.00076 0.00000 -0.42044 -0.41864 -1.75407 D28 2.93512 -0.00137 0.00000 -0.41125 -0.41273 2.52239 D29 2.94059 -0.00070 0.00000 -0.34675 -0.34509 2.59550 D30 0.83969 -0.00017 0.00000 -0.39685 -0.39553 0.44416 D31 -1.17294 -0.00078 0.00000 -0.38766 -0.38962 -1.56256 D32 -1.32018 -0.00066 0.00000 -0.37347 -0.36939 -1.68956 D33 2.86211 -0.00013 0.00000 -0.42357 -0.41983 2.44228 D34 0.84947 -0.00074 0.00000 -0.41438 -0.41392 0.43555 D35 0.13517 0.00012 0.00000 0.39827 0.39725 0.53243 D36 2.22433 -0.00004 0.00000 0.46356 0.46159 2.68592 D37 -2.00968 -0.00037 0.00000 0.45607 0.45834 -1.55134 D38 -1.93769 0.00023 0.00000 0.45888 0.46005 -1.47765 D39 0.15146 0.00007 0.00000 0.52417 0.52438 0.67585 D40 2.20064 -0.00026 0.00000 0.51668 0.52113 2.72177 D41 2.28635 0.00097 0.00000 0.46074 0.45868 2.74503 D42 -1.90768 0.00081 0.00000 0.52604 0.52302 -1.38466 D43 0.14150 0.00048 0.00000 0.51854 0.51977 0.66126 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.869882 0.001800 NO RMS Displacement 0.199637 0.001200 NO Predicted change in Energy= 1.873362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.271554 1.368881 1.391504 2 6 0 -0.277001 1.347268 -0.805442 3 6 0 0.065432 0.734760 0.531901 4 1 0 0.476183 1.062432 -1.558275 5 1 0 -0.308062 2.441673 -0.787459 6 6 0 -0.027876 -0.597309 0.639849 7 1 0 0.129937 -1.108645 1.587050 8 6 0 -0.337391 -1.397620 -0.602412 9 1 0 -0.570711 -2.441501 -0.364970 10 1 0 0.571390 -1.432432 -1.222829 11 6 0 -1.637803 0.740040 -1.195551 12 1 0 -2.284734 0.868061 -0.320645 13 1 0 -2.119092 1.269729 -2.026127 14 6 0 -1.474230 -0.782309 -1.467009 15 1 0 -2.420696 -1.305786 -1.288855 16 1 0 -1.218593 -0.971233 -2.516771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.264497 0.000000 3 C 1.087894 1.510268 0.000000 4 H 2.972706 1.102349 2.155208 0.000000 5 H 2.496941 1.094994 2.189466 1.763946 0.000000 6 C 2.126157 2.435633 1.339689 2.800101 3.369143 7 H 2.489262 3.452697 2.125003 3.837516 4.293587 8 C 3.464108 2.753048 2.448668 2.761781 3.843862 9 H 4.279441 3.825578 3.361203 3.846753 4.908449 10 H 3.843434 2.936104 2.834041 2.519114 3.996458 11 C 3.276269 1.540355 2.425928 2.168972 2.197795 12 H 3.117191 2.120297 2.503574 3.031859 2.569319 13 H 4.171956 2.211196 3.406148 2.645243 2.487485 14 C 3.980763 2.531032 2.944095 2.686170 3.495110 15 H 4.646114 3.444969 3.695918 3.751393 4.331059 16 H 4.792836 3.031615 3.722033 2.815452 3.932876 6 7 8 9 10 6 C 0.000000 7 H 1.087915 0.000000 8 C 1.509805 2.257354 0.000000 9 H 2.169188 2.465318 1.095675 0.000000 10 H 2.127468 2.862715 1.100913 1.748867 0.000000 11 C 2.783714 3.779604 2.571474 3.456986 3.098534 12 H 2.857143 3.657499 3.000808 3.727337 3.776724 13 H 3.868648 4.875432 3.509440 4.350879 3.896877 14 C 2.562228 3.465129 1.555165 2.187179 2.160287 15 H 3.153954 3.849080 2.195403 2.359206 2.995492 16 H 3.394389 4.321893 2.150138 2.685458 2.256331 11 12 13 14 15 11 C 0.000000 12 H 1.095614 0.000000 13 H 1.096387 1.759955 0.000000 14 C 1.554989 2.166746 2.222458 0.000000 15 H 2.192495 2.383596 2.695888 1.096160 0.000000 16 H 2.202229 3.056571 2.464455 1.096833 1.750644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.370305 0.748705 -0.483124 2 6 0 1.054969 -0.841511 0.449107 3 6 0 1.373775 0.525520 -0.108119 4 1 0 0.760793 -0.761295 1.508446 5 1 0 1.900330 -1.536228 0.407339 6 6 0 0.356989 1.387696 -0.240653 7 1 0 0.489211 2.364345 -0.701338 8 6 0 -0.997713 0.986311 0.291498 9 1 0 -1.782520 1.678696 -0.032822 10 1 0 -0.971317 1.063958 1.389352 11 6 0 -0.145542 -1.347082 -0.373003 12 1 0 0.129096 -1.202960 -1.423799 13 1 0 -0.333857 -2.418768 -0.238503 14 6 0 -1.395289 -0.473650 -0.067649 15 1 0 -2.087354 -0.486963 -0.917611 16 1 0 -1.957817 -0.873198 0.784974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7296315 4.5601457 2.6842354 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.5566382344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.15D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971360 -0.003396 0.001674 -0.237583 Ang= -27.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.635549407 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001454930 0.000083193 -0.000317266 2 6 0.000919537 0.000686232 0.000485269 3 6 0.001661401 -0.002152533 0.000962231 4 1 -0.000116499 0.002312075 -0.000367753 5 1 -0.000401141 -0.000155693 0.002481419 6 6 0.001699198 0.002412213 0.000125906 7 1 0.000667503 -0.000151051 -0.000190184 8 6 0.000711010 -0.005137042 0.001997348 9 1 0.000356132 0.000132322 0.001085185 10 1 0.000232304 -0.000512415 0.000868524 11 6 -0.002793211 -0.006641562 -0.000910907 12 1 -0.003309100 0.000800642 -0.001935510 13 1 0.002060094 -0.002532724 -0.003018839 14 6 -0.001241173 0.006516507 -0.001639199 15 1 -0.000224517 0.001318004 0.001659895 16 1 -0.001676468 0.003021830 -0.001286119 ------------------------------------------------------------------- Cartesian Forces: Max 0.006641562 RMS 0.002136582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007333701 RMS 0.001558419 Search for a saddle point. Step number 78 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.00605 0.00956 0.01416 0.02087 Eigenvalues --- 0.03167 0.03352 0.04329 0.04770 0.05002 Eigenvalues --- 0.05400 0.05879 0.06562 0.07509 0.08216 Eigenvalues --- 0.08278 0.08815 0.09557 0.09842 0.11503 Eigenvalues --- 0.11876 0.15729 0.15915 0.18759 0.19853 Eigenvalues --- 0.21905 0.23673 0.25073 0.26503 0.36015 Eigenvalues --- 0.36021 0.36183 0.36209 0.36252 0.36293 Eigenvalues --- 0.37227 0.37242 0.37289 0.37305 0.38055 Eigenvalues --- 0.41308 0.503721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D34 1 0.24250 0.24202 0.23889 0.23840 -0.22054 D36 D37 D28 D33 D31 1 0.21964 0.21915 -0.21713 -0.21608 -0.21493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00263 0.00050 -0.00163 0.00139 2 R2 0.06448 0.00291 -0.00528 0.00605 3 R3 0.00192 0.00077 0.00060 0.00956 4 R4 0.00056 -0.00062 0.00191 0.01416 5 R5 -0.25634 -0.00168 -0.00027 0.02087 6 R6 -0.04626 -0.00008 0.00087 0.03167 7 R7 -0.00263 0.00011 -0.00043 0.03352 8 R8 0.06857 0.00220 -0.00129 0.04329 9 R9 0.00074 0.00055 -0.00131 0.04770 10 R10 0.00156 -0.00028 -0.00221 0.05002 11 R11 -0.27116 0.00735 -0.00142 0.05400 12 R12 0.00653 0.00052 0.00158 0.05879 13 R13 0.00672 -0.00004 -0.00264 0.06562 14 R14 -0.02367 -0.01609 -0.00229 0.07509 15 R15 0.00666 0.00021 -0.00032 0.08216 16 R16 0.00684 0.00034 0.00075 0.08278 17 A1 -0.09649 -0.00370 -0.00229 0.08815 18 A2 -0.04299 0.00558 -0.00083 0.09557 19 A3 0.04560 -0.01874 -0.00022 0.09842 20 A4 -0.06173 0.00298 -0.00052 0.11503 21 A5 0.18792 0.00113 0.00097 0.11876 22 A6 -0.02244 0.01256 0.00036 0.15729 23 A7 0.00537 -0.00248 0.00032 0.15915 24 A8 0.02160 -0.00320 -0.00232 0.18759 25 A9 -0.02811 0.00425 -0.00253 0.19853 26 A10 0.01833 -0.00602 -0.00012 0.21905 27 A11 -0.02162 0.01408 0.00631 0.23673 28 A12 0.00318 -0.00840 -0.00709 0.25073 29 A13 -0.04786 -0.01110 0.00563 0.26503 30 A14 -0.09419 -0.00650 0.00005 0.36015 31 A15 0.03470 0.02134 0.00000 0.36021 32 A16 -0.06954 -0.00408 -0.00035 0.36183 33 A17 0.00490 0.00084 -0.00021 0.36209 34 A18 0.17131 -0.00222 0.00012 0.36252 35 A19 0.14091 -0.00673 0.00026 0.36293 36 A20 0.03061 0.02398 0.00074 0.37227 37 A21 0.02135 -0.02150 -0.00005 0.37242 38 A22 -0.08526 0.00322 -0.00031 0.37289 39 A23 -0.07582 -0.00602 0.00048 0.37305 40 A24 -0.02900 0.00592 0.00210 0.38055 41 A25 0.02379 -0.00767 0.00266 0.41308 42 A26 0.17655 0.02147 -0.00110 0.50372 43 A27 0.01053 -0.01259 0.000001000.00000 44 A28 0.00064 0.00949 0.000001000.00000 45 A29 -0.02158 -0.01117 0.000001000.00000 46 A30 -0.19895 0.00038 0.000001000.00000 47 D1 -0.27128 -0.00826 0.000001000.00000 48 D2 -0.28105 -0.02237 0.000001000.00000 49 D3 -0.09536 -0.01319 0.000001000.00000 50 D4 -0.10513 -0.02729 0.000001000.00000 51 D5 -0.07292 -0.01926 0.000001000.00000 52 D6 -0.08269 -0.03337 0.000001000.00000 53 D7 0.02786 -0.10989 0.000001000.00000 54 D8 0.02761 -0.09747 0.000001000.00000 55 D9 0.02942 -0.08843 0.000001000.00000 56 D10 0.03353 -0.12384 0.000001000.00000 57 D11 0.03329 -0.11142 0.000001000.00000 58 D12 0.03510 -0.10238 0.000001000.00000 59 D13 0.06388 -0.11179 0.000001000.00000 60 D14 0.06364 -0.09937 0.000001000.00000 61 D15 0.06545 -0.09033 0.000001000.00000 62 D16 0.02882 -0.00741 0.000001000.00000 63 D17 0.03569 0.01302 0.000001000.00000 64 D18 0.03994 0.00686 0.000001000.00000 65 D19 0.04681 0.02730 0.000001000.00000 66 D20 0.03263 0.07515 0.000001000.00000 67 D21 0.20001 0.09016 0.000001000.00000 68 D22 0.02797 0.08417 0.000001000.00000 69 D23 0.03918 0.09513 0.000001000.00000 70 D24 0.20656 0.11014 0.000001000.00000 71 D25 0.03452 0.10415 0.000001000.00000 72 D26 -0.02877 -0.19046 0.000001000.00000 73 D27 -0.17334 -0.21267 0.000001000.00000 74 D28 -0.03409 -0.21713 0.000001000.00000 75 D29 -0.06204 -0.18826 0.000001000.00000 76 D30 -0.20662 -0.21047 0.000001000.00000 77 D31 -0.06736 -0.21493 0.000001000.00000 78 D32 -0.04849 -0.19387 0.000001000.00000 79 D33 -0.19306 -0.21608 0.000001000.00000 80 D34 -0.05381 -0.22054 0.000001000.00000 81 D35 0.02552 0.19064 0.000001000.00000 82 D36 0.26976 0.21964 0.000001000.00000 83 D37 0.01083 0.21915 0.000001000.00000 84 D38 -0.11173 0.21350 0.000001000.00000 85 D39 0.13251 0.24250 0.000001000.00000 86 D40 -0.12642 0.24202 0.000001000.00000 87 D41 0.06091 0.20988 0.000001000.00000 88 D42 0.30515 0.23889 0.000001000.00000 89 D43 0.04622 0.23840 0.000001000.00000 RFO step: Lambda0=2.459138093D-03 Lambda=-4.06498972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11266758 RMS(Int)= 0.06614012 Iteration 2 RMS(Cart)= 0.06043105 RMS(Int)= 0.00447320 Iteration 3 RMS(Cart)= 0.00289876 RMS(Int)= 0.00358227 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00358227 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00358227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05582 0.00007 0.00000 0.00183 0.00183 2.05765 R2 2.85399 0.00193 0.00000 0.00709 0.00957 2.86356 R3 2.08314 -0.00042 0.00000 0.00139 0.00139 2.08453 R4 2.06924 -0.00011 0.00000 -0.00110 -0.00110 2.06814 R5 2.91085 0.00444 0.00000 0.01145 0.01252 2.92337 R6 2.53164 -0.00051 0.00000 -0.00522 -0.00320 2.52845 R7 2.05586 0.00000 0.00000 0.00039 0.00039 2.05625 R8 2.85312 0.00134 0.00000 0.00419 0.00393 2.85705 R9 2.07053 0.00004 0.00000 0.00149 0.00149 2.07202 R10 2.08042 -0.00029 0.00000 0.00012 0.00012 2.08055 R11 2.93884 0.00633 0.00000 0.02243 0.01951 2.95834 R12 2.07041 0.00049 0.00000 0.00222 0.00222 2.07263 R13 2.07187 0.00016 0.00000 0.00044 0.00044 2.07231 R14 2.93850 -0.00733 0.00000 -0.05000 -0.05207 2.88644 R15 2.07144 -0.00016 0.00000 0.00036 0.00036 2.07180 R16 2.07271 0.00032 0.00000 0.00064 0.00064 2.07335 A1 1.92307 -0.00102 0.00000 -0.01670 -0.01751 1.90555 A2 1.97930 -0.00105 0.00000 -0.00962 -0.00737 1.97193 A3 1.83868 0.00238 0.00000 0.01298 0.01014 1.84882 A4 1.86382 0.00019 0.00000 0.00106 0.00054 1.86436 A5 1.90582 -0.00091 0.00000 -0.00048 -0.00029 1.90552 A6 1.95314 0.00034 0.00000 0.01239 0.01378 1.96693 A7 2.10162 0.00006 0.00000 -0.01449 -0.01174 2.08988 A8 2.12834 0.00017 0.00000 -0.01151 -0.00889 2.11945 A9 2.04746 -0.00026 0.00000 0.02795 0.02238 2.06983 A10 2.12633 0.00015 0.00000 -0.01912 -0.01547 2.11085 A11 2.06581 -0.00007 0.00000 0.04364 0.03554 2.10134 A12 2.09090 -0.00007 0.00000 -0.02528 -0.02166 2.06924 A13 1.95020 -0.00015 0.00000 -0.03237 -0.02794 1.92226 A14 1.88727 -0.00114 0.00000 -0.01489 -0.01068 1.87659 A15 1.97966 0.00002 0.00000 0.04642 0.03131 2.01097 A16 1.84189 -0.00015 0.00000 -0.00796 -0.01021 1.83167 A17 1.91959 0.00148 0.00000 0.00513 0.01088 1.93047 A18 1.87826 -0.00014 0.00000 0.00045 0.00361 1.88187 A19 1.84766 0.00110 0.00000 0.00594 0.00798 1.85564 A20 1.97057 0.00103 0.00000 0.02413 0.02752 1.99809 A21 1.91476 -0.00032 0.00000 -0.00696 -0.01660 1.89816 A22 1.86428 0.00001 0.00000 0.00279 0.00101 1.86529 A23 1.89222 -0.00064 0.00000 -0.00750 -0.00666 1.88555 A24 1.96807 -0.00109 0.00000 -0.01778 -0.01294 1.95513 A25 1.94679 0.00168 0.00000 0.01734 -0.00039 1.94640 A26 1.93037 0.00050 0.00000 0.02783 0.03343 1.96380 A27 1.86875 0.00081 0.00000 -0.01388 -0.00949 1.85927 A28 1.92659 -0.00205 0.00000 0.00542 0.01063 1.93722 A29 1.93931 -0.00179 0.00000 -0.04725 -0.04300 1.89631 A30 1.84890 0.00088 0.00000 0.00932 0.00674 1.85564 D1 2.06805 -0.00111 0.00000 -0.13721 -0.13669 1.93136 D2 -1.18657 -0.00144 0.00000 -0.11885 -0.11851 -1.30508 D3 -0.01995 0.00007 0.00000 -0.12032 -0.12051 -0.14046 D4 3.00861 -0.00026 0.00000 -0.10196 -0.10233 2.90628 D5 -2.16166 -0.00137 0.00000 -0.13891 -0.14026 -2.30192 D6 0.86691 -0.00170 0.00000 -0.12055 -0.12208 0.74482 D7 0.86993 0.00121 0.00000 -0.04882 -0.04764 0.82229 D8 2.90364 0.00244 0.00000 -0.02905 -0.02618 2.87746 D9 -1.16835 0.00152 0.00000 -0.03978 -0.03587 -1.20422 D10 2.93502 0.00085 0.00000 -0.06155 -0.06280 2.87221 D11 -1.31446 0.00207 0.00000 -0.04178 -0.04135 -1.35580 D12 0.89674 0.00116 0.00000 -0.05251 -0.05104 0.84570 D13 -1.28847 0.00071 0.00000 -0.05301 -0.05383 -1.34230 D14 0.74524 0.00193 0.00000 -0.03324 -0.03238 0.71287 D15 2.95644 0.00102 0.00000 -0.04397 -0.04207 2.91437 D16 -0.03488 0.00026 0.00000 0.00100 0.00106 -0.03382 D17 3.12576 -0.00007 0.00000 0.04779 0.04649 -3.11094 D18 -3.06160 0.00060 0.00000 -0.01752 -0.01729 -3.07889 D19 0.09905 0.00027 0.00000 0.02928 0.02813 0.12718 D20 -2.95810 0.00009 0.00000 0.19560 0.19872 -2.75937 D21 1.30545 0.00104 0.00000 0.23217 0.23185 1.53730 D22 -0.77623 0.00197 0.00000 0.21303 0.21512 -0.56111 D23 0.20215 -0.00024 0.00000 0.24137 0.24303 0.44518 D24 -1.81749 0.00071 0.00000 0.27794 0.27615 -1.54134 D25 2.38401 0.00164 0.00000 0.25879 0.25942 2.64344 D26 0.39728 -0.00168 0.00000 -0.34563 -0.34531 0.05197 D27 -1.75407 -0.00059 0.00000 -0.38490 -0.38395 -2.13802 D28 2.52239 -0.00235 0.00000 -0.40252 -0.40399 2.11840 D29 2.59550 -0.00069 0.00000 -0.34917 -0.34950 2.24600 D30 0.44416 0.00040 0.00000 -0.38844 -0.38815 0.05601 D31 -1.56256 -0.00135 0.00000 -0.40606 -0.40819 -1.97075 D32 -1.68956 -0.00018 0.00000 -0.35570 -0.35398 -2.04355 D33 2.44228 0.00092 0.00000 -0.39497 -0.39263 2.04965 D34 0.43555 -0.00084 0.00000 -0.41259 -0.41267 0.02288 D35 0.53243 -0.00081 0.00000 0.26193 0.26036 0.79279 D36 2.68592 -0.00046 0.00000 0.31383 0.31151 2.99743 D37 -1.55134 -0.00175 0.00000 0.29962 0.30001 -1.25133 D38 -1.47765 -0.00158 0.00000 0.26274 0.26326 -1.21438 D39 0.67585 -0.00123 0.00000 0.31464 0.31441 0.99026 D40 2.72177 -0.00253 0.00000 0.30043 0.30292 3.02468 D41 2.74503 -0.00053 0.00000 0.27486 0.27390 3.01893 D42 -1.38466 -0.00018 0.00000 0.32676 0.32505 -1.05961 D43 0.66126 -0.00147 0.00000 0.31255 0.31355 0.97482 Item Value Threshold Converged? Maximum Force 0.007334 0.000450 NO RMS Force 0.001558 0.000300 NO Maximum Displacement 0.689051 0.001800 NO RMS Displacement 0.166842 0.001200 NO Predicted change in Energy= 1.707260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.465488 1.382404 1.306054 2 6 0 -0.330579 1.382699 -0.811775 3 6 0 0.128468 0.749888 0.486320 4 1 0 0.403919 1.158795 -1.603722 5 1 0 -0.408993 2.472635 -0.751548 6 6 0 0.003916 -0.574271 0.632345 7 1 0 0.267016 -1.061036 1.569276 8 6 0 -0.428093 -1.435165 -0.532999 9 1 0 -0.846164 -2.381150 -0.168902 10 1 0 0.478709 -1.720526 -1.088364 11 6 0 -1.676983 0.705790 -1.161265 12 1 0 -2.273808 0.713461 -0.241108 13 1 0 -2.263829 1.229124 -1.925664 14 6 0 -1.411102 -0.749782 -1.540319 15 1 0 -2.350233 -1.304046 -1.653485 16 1 0 -0.919425 -0.772810 -2.520882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.262504 0.000000 3 C 1.088863 1.515330 0.000000 4 H 2.919005 1.103087 2.147406 0.000000 5 H 2.487378 1.094411 2.188387 1.764427 0.000000 6 C 2.120262 2.455016 1.337996 2.857187 3.371838 7 H 2.465577 3.463866 2.114576 3.874830 4.281360 8 C 3.481278 2.833300 2.474516 2.926999 3.913954 9 H 4.249736 3.853009 3.344042 4.019033 4.908138 10 H 3.919386 3.218922 2.950465 2.926035 4.299309 11 C 3.337012 1.546982 2.444613 2.175118 2.213009 12 H 3.216354 2.132997 2.510260 3.037312 2.613958 13 H 4.232808 2.236467 3.430804 2.688024 2.522951 14 C 4.021149 2.499156 2.954073 2.634576 3.465595 15 H 4.889189 3.464979 3.865406 3.695053 4.341108 16 H 4.605255 2.813185 3.529866 2.514661 3.731487 6 7 8 9 10 6 C 0.000000 7 H 1.088118 0.000000 8 C 1.511885 2.245598 0.000000 9 H 2.151614 2.450129 1.096465 0.000000 10 H 2.121360 2.746415 1.100978 1.742734 0.000000 11 C 2.771464 3.789018 2.556978 3.347274 3.246434 12 H 2.758477 3.589166 2.847535 3.408812 3.770741 13 H 3.865011 4.885142 3.522482 4.257942 4.113760 14 C 2.598759 3.547188 1.565487 2.204836 2.172094 15 H 3.361488 4.158754 2.228744 2.371996 2.914744 16 H 3.291628 4.268502 2.152162 2.850252 2.214735 11 12 13 14 15 11 C 0.000000 12 H 1.096790 0.000000 13 H 1.096619 1.761743 0.000000 14 C 1.527437 2.138525 2.188996 0.000000 15 H 2.176002 2.463937 2.549215 1.096350 0.000000 16 H 2.146791 3.039856 2.483837 1.097170 1.755506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.474186 0.555881 -0.312131 2 6 0 0.975348 -0.984180 0.395415 3 6 0 1.430316 0.390918 -0.049936 4 1 0 0.719101 -0.951440 1.467826 5 1 0 1.749133 -1.749155 0.277915 6 6 0 0.509592 1.347466 -0.215817 7 1 0 0.785930 2.331188 -0.589891 8 6 0 -0.925931 1.106690 0.192955 9 1 0 -1.591590 1.792271 -0.344737 10 1 0 -1.021041 1.391026 1.252322 11 6 0 -0.300329 -1.294931 -0.422654 12 1 0 -0.067183 -1.043627 -1.464497 13 1 0 -0.603115 -2.348838 -0.409538 14 6 0 -1.422199 -0.370864 0.046996 15 1 0 -2.300116 -0.456527 -0.604084 16 1 0 -1.746090 -0.691377 1.045068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7228190 4.5515879 2.6391529 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1188132962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998790 -0.002315 -0.004466 0.048918 Ang= -5.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.636046176 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000803980 -0.000431508 -0.000482207 2 6 -0.000663918 -0.002877317 0.000759737 3 6 -0.000555392 0.001303800 0.000298353 4 1 -0.001454486 0.003086628 -0.001079474 5 1 -0.000904783 0.000033666 0.002458015 6 6 0.002263152 0.003338882 -0.002564459 7 1 0.000341188 -0.000774093 -0.000308729 8 6 -0.001864748 -0.007030881 0.001844476 9 1 -0.000744979 0.000128203 0.000696733 10 1 -0.000482082 -0.001230762 0.000974607 11 6 -0.001798556 0.000663043 0.004160499 12 1 -0.003388729 0.002587757 -0.001530585 13 1 0.003980903 0.000051307 -0.002995599 14 6 0.006745104 0.001348931 -0.003246820 15 1 0.000802216 -0.000984653 0.003370696 16 1 -0.003078870 0.000786999 -0.002355244 ------------------------------------------------------------------- Cartesian Forces: Max 0.007030881 RMS 0.002365826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003290302 RMS 0.001269440 Search for a saddle point. Step number 79 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00562 0.00985 0.01418 0.02060 Eigenvalues --- 0.03116 0.03356 0.04372 0.04769 0.05075 Eigenvalues --- 0.05415 0.05719 0.06529 0.07479 0.08110 Eigenvalues --- 0.08360 0.08806 0.09801 0.09935 0.11644 Eigenvalues --- 0.11911 0.15709 0.15953 0.18743 0.19643 Eigenvalues --- 0.21833 0.23496 0.25302 0.26446 0.36015 Eigenvalues --- 0.36021 0.36183 0.36209 0.36252 0.36294 Eigenvalues --- 0.37227 0.37242 0.37290 0.37307 0.38515 Eigenvalues --- 0.41401 0.504231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D34 D30 D33 D29 1 0.26307 0.26148 0.26001 0.25842 0.25049 D32 D28 D27 D26 D24 1 0.24890 0.23531 0.23225 0.22273 -0.19875 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00266 -0.00033 -0.00106 0.00012 2 R2 0.05699 -0.00249 -0.00631 0.00562 3 R3 0.00076 -0.00073 0.00260 0.00985 4 R4 -0.00043 0.00039 0.00202 0.01418 5 R5 -0.21446 0.00877 -0.00001 0.02060 6 R6 -0.04455 0.00059 0.00246 0.03116 7 R7 -0.00280 -0.00066 0.00056 0.03356 8 R8 0.05771 -0.00169 -0.00364 0.04372 9 R9 -0.00004 -0.00188 0.00249 0.04769 10 R10 0.00036 -0.00012 -0.00020 0.05075 11 R11 -0.23209 0.00330 -0.00009 0.05415 12 R12 0.00503 -0.00173 0.00102 0.05719 13 R13 0.00500 -0.00041 -0.00034 0.06529 14 R14 -0.02456 0.00482 0.00097 0.07479 15 R15 0.00494 -0.00030 0.00159 0.08110 16 R16 0.00510 -0.00104 -0.00042 0.08360 17 A1 -0.08944 0.00694 -0.00102 0.08806 18 A2 -0.04083 0.00096 -0.00119 0.09801 19 A3 0.05075 -0.00197 -0.00172 0.09935 20 A4 -0.05346 0.00086 0.00114 0.11644 21 A5 0.16285 0.00464 -0.00042 0.11911 22 A6 -0.02410 -0.01071 0.00104 0.15709 23 A7 0.00477 0.00495 -0.00050 0.15953 24 A8 0.01898 0.00780 -0.00160 0.18743 25 A9 -0.02422 -0.01428 0.00058 0.19643 26 A10 0.01657 0.01194 0.00483 0.21833 27 A11 -0.02020 -0.03258 -0.00299 0.23496 28 A12 0.00304 0.02067 0.00143 0.25302 29 A13 -0.04688 0.02122 0.00250 0.26446 30 A14 -0.08295 -0.01012 -0.00040 0.36015 31 A15 0.03168 -0.00214 -0.00010 0.36021 32 A16 -0.06220 0.00600 -0.00084 0.36183 33 A17 0.00757 0.00058 -0.00029 0.36209 34 A18 0.14596 -0.01621 0.00050 0.36252 35 A19 0.12267 -0.00525 0.00051 0.36294 36 A20 0.02232 -0.00257 0.00058 0.37227 37 A21 0.02624 0.00992 -0.00018 0.37242 38 A22 -0.07423 0.00119 -0.00087 0.37290 39 A23 -0.06839 -0.00278 0.00057 0.37307 40 A24 -0.02866 -0.00115 -0.00095 0.38515 41 A25 0.02305 0.00209 0.00175 0.41401 42 A26 0.16308 0.00041 0.00155 0.50423 43 A27 -0.00632 -0.00461 0.000001000.00000 44 A28 0.01406 -0.00861 0.000001000.00000 45 A29 -0.01393 0.01179 0.000001000.00000 46 A30 -0.19831 -0.00040 0.000001000.00000 47 D1 -0.27058 0.07352 0.000001000.00000 48 D2 -0.27507 0.05589 0.000001000.00000 49 D3 -0.11751 0.06716 0.000001000.00000 50 D4 -0.12200 0.04953 0.000001000.00000 51 D5 -0.09725 0.08138 0.000001000.00000 52 D6 -0.10174 0.06375 0.000001000.00000 53 D7 0.05751 0.00264 0.000001000.00000 54 D8 0.06036 -0.00086 0.000001000.00000 55 D9 0.06029 0.00373 0.000001000.00000 56 D10 0.06191 0.01204 0.000001000.00000 57 D11 0.06476 0.00854 0.000001000.00000 58 D12 0.06469 0.01313 0.000001000.00000 59 D13 0.08835 0.00952 0.000001000.00000 60 D14 0.09120 0.00602 0.000001000.00000 61 D15 0.09113 0.01061 0.000001000.00000 62 D16 0.03638 -0.00276 0.000001000.00000 63 D17 0.04703 -0.00407 0.000001000.00000 64 D18 0.04181 0.01537 0.000001000.00000 65 D19 0.05246 0.01406 0.000001000.00000 66 D20 0.04545 -0.18536 0.000001000.00000 67 D21 0.18739 -0.19773 0.000001000.00000 68 D22 0.04118 -0.16827 0.000001000.00000 69 D23 0.05532 -0.18638 0.000001000.00000 70 D24 0.19727 -0.19875 0.000001000.00000 71 D25 0.05106 -0.16930 0.000001000.00000 72 D26 -0.04361 0.22273 0.000001000.00000 73 D27 -0.20773 0.23225 0.000001000.00000 74 D28 -0.05159 0.23531 0.000001000.00000 75 D29 -0.07579 0.25049 0.000001000.00000 76 D30 -0.23991 0.26001 0.000001000.00000 77 D31 -0.08377 0.26307 0.000001000.00000 78 D32 -0.06448 0.24890 0.000001000.00000 79 D33 -0.22861 0.25842 0.000001000.00000 80 D34 -0.07247 0.26148 0.000001000.00000 81 D35 0.02057 -0.15189 0.000001000.00000 82 D36 0.26434 -0.15639 0.000001000.00000 83 D37 0.02347 -0.15473 0.000001000.00000 84 D38 -0.10128 -0.14939 0.000001000.00000 85 D39 0.14250 -0.15390 0.000001000.00000 86 D40 -0.09837 -0.15223 0.000001000.00000 87 D41 0.04880 -0.14845 0.000001000.00000 88 D42 0.29258 -0.15295 0.000001000.00000 89 D43 0.05171 -0.15129 0.000001000.00000 RFO step: Lambda0=1.121916912D-03 Lambda=-5.23414616D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09812166 RMS(Int)= 0.02985440 Iteration 2 RMS(Cart)= 0.02497564 RMS(Int)= 0.00185441 Iteration 3 RMS(Cart)= 0.00057668 RMS(Int)= 0.00175518 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00175518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05765 -0.00036 0.00000 -0.00079 -0.00079 2.05686 R2 2.86356 -0.00065 0.00000 -0.00709 -0.00610 2.85746 R3 2.08453 -0.00083 0.00000 -0.00143 -0.00143 2.08311 R4 2.06814 0.00024 0.00000 0.00123 0.00123 2.06936 R5 2.92337 -0.00161 0.00000 -0.00097 -0.00092 2.92245 R6 2.52845 0.00131 0.00000 -0.00242 -0.00102 2.52743 R7 2.05625 0.00016 0.00000 0.00002 0.00002 2.05627 R8 2.85705 0.00165 0.00000 -0.00239 -0.00194 2.85511 R9 2.07202 0.00040 0.00000 -0.00048 -0.00048 2.07153 R10 2.08055 -0.00056 0.00000 0.00024 0.00024 2.08079 R11 2.95834 0.00210 0.00000 -0.00320 -0.00440 2.95394 R12 2.07263 0.00058 0.00000 -0.00018 -0.00018 2.07245 R13 2.07231 -0.00002 0.00000 0.00016 0.00016 2.07247 R14 2.88644 0.00329 0.00000 0.02632 0.02488 2.91131 R15 2.07180 -0.00054 0.00000 -0.00048 -0.00048 2.07132 R16 2.07335 0.00071 0.00000 -0.00024 -0.00024 2.07311 A1 1.90555 0.00043 0.00000 0.01064 0.01074 1.91629 A2 1.97193 -0.00020 0.00000 -0.01532 -0.01391 1.95802 A3 1.84882 0.00044 0.00000 0.03132 0.02860 1.87742 A4 1.86436 -0.00013 0.00000 -0.00496 -0.00536 1.85901 A5 1.90552 -0.00052 0.00000 0.00010 -0.00025 1.90527 A6 1.96693 -0.00001 0.00000 -0.02077 -0.01932 1.94761 A7 2.08988 0.00022 0.00000 -0.00074 0.00004 2.08993 A8 2.11945 -0.00017 0.00000 -0.00004 0.00068 2.12013 A9 2.06983 -0.00008 0.00000 0.00227 0.00058 2.07041 A10 2.11085 -0.00054 0.00000 0.00247 0.00339 2.11424 A11 2.10134 0.00280 0.00000 -0.00399 -0.00589 2.09545 A12 2.06924 -0.00222 0.00000 0.00256 0.00342 2.07266 A13 1.92226 0.00130 0.00000 0.01127 0.01287 1.93513 A14 1.87659 0.00031 0.00000 -0.00008 0.00183 1.87842 A15 2.01097 -0.00320 0.00000 -0.00887 -0.01462 1.99635 A16 1.83167 -0.00061 0.00000 0.00397 0.00323 1.83491 A17 1.93047 0.00171 0.00000 -0.00387 -0.00128 1.92920 A18 1.88187 0.00065 0.00000 -0.00145 -0.00078 1.88109 A19 1.85564 0.00021 0.00000 0.01038 0.01125 1.86689 A20 1.99809 -0.00122 0.00000 -0.04054 -0.03789 1.96021 A21 1.89816 0.00054 0.00000 0.04344 0.03621 1.93437 A22 1.86529 0.00008 0.00000 -0.00383 -0.00484 1.86045 A23 1.88555 0.00006 0.00000 0.01079 0.01145 1.89700 A24 1.95513 0.00038 0.00000 -0.01740 -0.01429 1.94084 A25 1.94640 0.00149 0.00000 0.03631 0.02740 1.97380 A26 1.96380 -0.00186 0.00000 -0.04046 -0.03732 1.92647 A27 1.85927 0.00135 0.00000 0.01827 0.01990 1.87917 A28 1.93722 -0.00073 0.00000 -0.02201 -0.01879 1.91843 A29 1.89631 -0.00038 0.00000 0.00752 0.00873 1.90504 A30 1.85564 0.00020 0.00000 0.00210 0.00107 1.85671 D1 1.93136 -0.00029 0.00000 -0.01317 -0.01293 1.91842 D2 -1.30508 -0.00063 0.00000 0.00432 0.00387 -1.30121 D3 -0.14046 -0.00029 0.00000 -0.00448 -0.00464 -0.14510 D4 2.90628 -0.00063 0.00000 0.01300 0.01216 2.91845 D5 -2.30192 -0.00045 0.00000 0.00921 0.00851 -2.29341 D6 0.74482 -0.00079 0.00000 0.02670 0.02531 0.77014 D7 0.82229 0.00182 0.00000 0.15149 0.15168 0.97397 D8 2.87746 0.00137 0.00000 0.13055 0.13180 3.00926 D9 -1.20422 0.00138 0.00000 0.11211 0.11297 -1.09126 D10 2.87221 0.00230 0.00000 0.18092 0.18018 3.05239 D11 -1.35580 0.00184 0.00000 0.15999 0.16029 -1.19551 D12 0.84570 0.00186 0.00000 0.14154 0.14146 0.98717 D13 -1.34230 0.00178 0.00000 0.16185 0.16159 -1.18071 D14 0.71287 0.00132 0.00000 0.14091 0.14170 0.85457 D15 2.91437 0.00134 0.00000 0.12247 0.12287 3.03725 D16 -0.03382 0.00069 0.00000 0.01338 0.01354 -0.02028 D17 -3.11094 -0.00005 0.00000 -0.00572 -0.00655 -3.11749 D18 -3.07889 0.00101 0.00000 -0.00438 -0.00353 -3.08242 D19 0.12718 0.00028 0.00000 -0.02348 -0.02362 0.10356 D20 -2.75937 0.00137 0.00000 -0.09426 -0.09263 -2.85200 D21 1.53730 0.00126 0.00000 -0.10461 -0.10410 1.43320 D22 -0.56111 0.00225 0.00000 -0.09703 -0.09517 -0.65629 D23 0.44518 0.00060 0.00000 -0.11291 -0.11225 0.33292 D24 -1.54134 0.00049 0.00000 -0.12326 -0.12372 -1.66506 D25 2.64344 0.00148 0.00000 -0.11568 -0.11480 2.52863 D26 0.05197 -0.00213 0.00000 0.21464 0.21474 0.26671 D27 -2.13802 -0.00088 0.00000 0.24686 0.24744 -1.89059 D28 2.11840 -0.00095 0.00000 0.25483 0.25438 2.37278 D29 2.24600 -0.00147 0.00000 0.21962 0.21951 2.46551 D30 0.05601 -0.00023 0.00000 0.25184 0.25221 0.30822 D31 -1.97075 -0.00029 0.00000 0.25981 0.25915 -1.71160 D32 -2.04355 -0.00094 0.00000 0.22151 0.22226 -1.82129 D33 2.04965 0.00030 0.00000 0.25373 0.25495 2.30460 D34 0.02288 0.00024 0.00000 0.26170 0.26190 0.28478 D35 0.79279 0.00046 0.00000 -0.22352 -0.22400 0.56879 D36 2.99743 -0.00142 0.00000 -0.26610 -0.26693 2.73050 D37 -1.25133 -0.00183 0.00000 -0.27158 -0.27119 -1.52252 D38 -1.21438 -0.00010 0.00000 -0.26390 -0.26368 -1.47807 D39 0.99026 -0.00198 0.00000 -0.30647 -0.30662 0.68364 D40 3.02468 -0.00238 0.00000 -0.31195 -0.31088 2.71381 D41 3.01893 -0.00045 0.00000 -0.25591 -0.25658 2.76235 D42 -1.05961 -0.00233 0.00000 -0.29848 -0.29951 -1.35912 D43 0.97482 -0.00274 0.00000 -0.30396 -0.30377 0.67104 Item Value Threshold Converged? Maximum Force 0.003290 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.518575 0.001800 NO RMS Displacement 0.118019 0.001200 NO Predicted change in Energy=-2.501792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.405179 1.354682 1.361043 2 6 0 -0.316807 1.381315 -0.779584 3 6 0 0.105099 0.732846 0.519623 4 1 0 0.446815 1.198542 -1.553284 5 1 0 -0.412432 2.468280 -0.687277 6 6 0 0.012150 -0.596638 0.631979 7 1 0 0.252516 -1.100544 1.565964 8 6 0 -0.377240 -1.431939 -0.565241 9 1 0 -0.692202 -2.435266 -0.255711 10 1 0 0.528744 -1.589156 -1.170970 11 6 0 -1.648686 0.727958 -1.216463 12 1 0 -2.353096 0.850409 -0.384866 13 1 0 -2.095362 1.231836 -2.082111 14 6 0 -1.458490 -0.777124 -1.484796 15 1 0 -2.416420 -1.299250 -1.379067 16 1 0 -1.141463 -0.919940 -2.525278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.259260 0.000000 3 C 1.088446 1.512103 0.000000 4 H 2.918804 1.102332 2.151880 0.000000 5 H 2.470668 1.095061 2.176276 1.760827 0.000000 6 C 2.119824 2.452146 1.337457 2.861290 3.363693 7 H 2.468488 3.461986 2.116100 3.879853 4.272676 8 C 3.476781 2.822056 2.468983 2.928264 3.902287 9 H 4.264017 3.870615 3.357643 4.023135 4.930445 10 H 3.884912 3.113172 2.903321 2.814984 4.193157 11 C 3.354800 1.546493 2.467748 2.173942 2.199337 12 H 3.303115 2.141060 2.621954 3.053833 2.544629 13 H 4.257124 2.209566 3.443841 2.596811 2.511297 14 C 4.014556 2.541580 2.956775 2.745566 3.501846 15 H 4.744784 3.457338 3.753997 3.803607 4.323058 16 H 4.761249 3.003878 3.681989 2.820525 3.922980 6 7 8 9 10 6 C 0.000000 7 H 1.088129 0.000000 8 C 1.510857 2.246875 0.000000 9 H 2.159782 2.447953 1.096209 0.000000 10 H 2.121930 2.793895 1.101105 1.744795 0.000000 11 C 2.815967 3.834044 2.589560 3.441496 3.179983 12 H 2.953355 3.794887 3.024179 3.683872 3.856740 13 H 3.892455 4.925544 3.514049 4.330386 3.959055 14 C 2.583814 3.512731 1.563160 2.201655 2.169559 15 H 3.230467 3.979435 2.199584 2.350615 2.966705 16 H 3.376924 4.325974 2.165162 2.765680 2.252020 11 12 13 14 15 11 C 0.000000 12 H 1.096696 0.000000 13 H 1.096704 1.758566 0.000000 14 C 1.540600 2.158479 2.190505 0.000000 15 H 2.173805 2.369279 2.646460 1.096094 0.000000 16 H 2.164680 3.030438 2.395091 1.097044 1.755902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.425123 0.695479 -0.393091 2 6 0 1.045121 -0.910118 0.395520 3 6 0 1.403044 0.476651 -0.089474 4 1 0 0.837304 -0.885036 1.477795 5 1 0 1.864337 -1.622532 0.252311 6 6 0 0.427038 1.381838 -0.219246 7 1 0 0.629429 2.374483 -0.616383 8 6 0 -0.974292 1.055138 0.241439 9 1 0 -1.699947 1.755503 -0.188197 10 1 0 -1.016780 1.227806 1.328091 11 6 0 -0.231744 -1.352544 -0.356488 12 1 0 -0.014320 -1.276120 -1.428695 13 1 0 -0.486800 -2.401402 -0.162575 14 6 0 -1.413342 -0.421291 -0.024759 15 1 0 -2.156212 -0.459341 -0.829818 16 1 0 -1.917094 -0.786888 0.878611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6767331 4.5373146 2.6111775 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4592292274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 0.004013 -0.000514 -0.026909 Ang= 3.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638473375 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000593113 -0.000219234 -0.000323463 2 6 -0.000264131 -0.001615691 -0.000568550 3 6 -0.001505928 0.000060010 -0.000478684 4 1 -0.000446369 0.001699647 -0.000789641 5 1 -0.000852624 -0.000023103 0.001237401 6 6 0.000471034 0.001003329 -0.000370232 7 1 0.000703794 -0.000355573 -0.000120376 8 6 0.000046374 -0.002255511 0.000378168 9 1 -0.000662094 0.000500175 0.000462883 10 1 -0.000118443 -0.000612230 0.000652743 11 6 -0.000689077 -0.000410075 0.003844370 12 1 -0.000968008 0.001409106 -0.000474626 13 1 0.002044306 -0.000802511 -0.001528582 14 6 0.002776622 0.001274180 -0.002124045 15 1 0.000123357 0.000514048 0.000691226 16 1 -0.001251928 -0.000166568 -0.000488592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844370 RMS 0.001146520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810862 RMS 0.000546747 Search for a saddle point. Step number 80 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 54 57 71 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00046 0.00480 0.00906 0.01365 0.02059 Eigenvalues --- 0.03102 0.03262 0.04256 0.04730 0.04986 Eigenvalues --- 0.05389 0.05770 0.06454 0.07740 0.08326 Eigenvalues --- 0.08515 0.09040 0.09734 0.10051 0.11674 Eigenvalues --- 0.11983 0.15678 0.15979 0.19109 0.20150 Eigenvalues --- 0.21858 0.23887 0.25248 0.26471 0.36015 Eigenvalues --- 0.36021 0.36183 0.36207 0.36249 0.36294 Eigenvalues --- 0.37227 0.37242 0.37292 0.37309 0.38368 Eigenvalues --- 0.41273 0.505381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D32 D34 D30 D29 1 0.25850 0.25642 0.25577 0.25179 0.24972 D31 D27 D26 D28 D24 1 0.24907 0.23889 0.23682 0.23617 -0.20379 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00261 -0.00052 -0.00135 -0.00046 2 R2 0.06072 0.00120 -0.00268 0.00480 3 R3 0.00124 0.00060 0.00190 0.00906 4 R4 0.00012 -0.00080 0.00041 0.01365 5 R5 -0.23394 0.00453 -0.00004 0.02059 6 R6 -0.04506 0.00224 0.00070 0.03102 7 R7 -0.00268 -0.00081 0.00006 0.03262 8 R8 0.06264 -0.00086 -0.00185 0.04256 9 R9 0.00037 -0.00204 0.00020 0.04730 10 R10 0.00097 -0.00006 -0.00032 0.04986 11 R11 -0.24959 -0.00484 0.00044 0.05389 12 R12 0.00585 -0.00010 0.00053 0.05770 13 R13 0.00585 -0.00083 -0.00041 0.06454 14 R14 -0.02402 0.00101 0.00047 0.07740 15 R15 0.00572 -0.00082 -0.00016 0.08326 16 R16 0.00592 -0.00046 0.00041 0.08515 17 A1 -0.09640 -0.00049 -0.00041 0.09040 18 A2 -0.04304 0.00775 0.00007 0.09734 19 A3 0.04945 -0.01242 0.00006 0.10051 20 A4 -0.05775 0.00402 0.00010 0.11674 21 A5 0.17400 0.00212 0.00024 0.11983 22 A6 -0.02237 -0.00077 0.00028 0.15678 23 A7 0.00494 0.00797 -0.00010 0.15979 24 A8 0.01980 0.01281 0.00015 0.19109 25 A9 -0.02507 -0.02142 0.00031 0.20150 26 A10 0.01723 0.01565 -0.00170 0.21858 27 A11 -0.02024 -0.04008 -0.00180 0.23887 28 A12 0.00265 0.02464 -0.00064 0.25248 29 A13 -0.04666 0.01815 0.00093 0.26471 30 A14 -0.08879 -0.00201 -0.00030 0.36015 31 A15 0.03220 -0.01621 0.00007 0.36021 32 A16 -0.06653 0.00961 -0.00012 0.36183 33 A17 0.00686 0.00140 -0.00029 0.36207 34 A18 0.15830 -0.00980 0.00009 0.36249 35 A19 0.13252 -0.00590 -0.00003 0.36294 36 A20 0.02505 0.00230 0.00036 0.37227 37 A21 0.02617 -0.00198 -0.00014 0.37242 38 A22 -0.07957 0.00115 -0.00034 0.37292 39 A23 -0.07474 -0.00054 -0.00005 0.37309 40 A24 -0.03105 0.00457 -0.00058 0.38368 41 A25 0.02611 -0.01298 -0.00002 0.41273 42 A26 0.16685 0.00951 0.00019 0.50538 43 A27 0.00364 -0.00905 0.000001000.00000 44 A28 0.00511 0.00014 0.000001000.00000 45 A29 -0.01923 0.01088 0.000001000.00000 46 A30 -0.19953 0.00233 0.000001000.00000 47 D1 -0.27826 0.09958 0.000001000.00000 48 D2 -0.28206 0.09116 0.000001000.00000 49 D3 -0.11587 0.09002 0.000001000.00000 50 D4 -0.11967 0.08160 0.000001000.00000 51 D5 -0.09433 0.09460 0.000001000.00000 52 D6 -0.09812 0.08618 0.000001000.00000 53 D7 0.05854 -0.01647 0.000001000.00000 54 D8 0.05692 -0.01744 0.000001000.00000 55 D9 0.05499 -0.01121 0.000001000.00000 56 D10 0.06833 -0.02301 0.000001000.00000 57 D11 0.06672 -0.02398 0.000001000.00000 58 D12 0.06479 -0.01775 0.000001000.00000 59 D13 0.09295 -0.01720 0.000001000.00000 60 D14 0.09134 -0.01816 0.000001000.00000 61 D15 0.08941 -0.01193 0.000001000.00000 62 D16 0.03415 -0.00012 0.000001000.00000 63 D17 0.04378 -0.00638 0.000001000.00000 64 D18 0.03875 0.00871 0.000001000.00000 65 D19 0.04839 0.00245 0.000001000.00000 66 D20 0.04115 -0.17805 0.000001000.00000 67 D21 0.19483 -0.19785 0.000001000.00000 68 D22 0.03721 -0.17393 0.000001000.00000 69 D23 0.05017 -0.18398 0.000001000.00000 70 D24 0.20385 -0.20379 0.000001000.00000 71 D25 0.04622 -0.17986 0.000001000.00000 72 D26 -0.03482 0.23682 0.000001000.00000 73 D27 -0.18714 0.23889 0.000001000.00000 74 D28 -0.04016 0.23617 0.000001000.00000 75 D29 -0.06678 0.24972 0.000001000.00000 76 D30 -0.21911 0.25179 0.000001000.00000 77 D31 -0.07212 0.24907 0.000001000.00000 78 D32 -0.05417 0.25642 0.000001000.00000 79 D33 -0.20649 0.25850 0.000001000.00000 80 D34 -0.05951 0.25577 0.000001000.00000 81 D35 0.01278 -0.15069 0.000001000.00000 82 D36 0.25328 -0.14755 0.000001000.00000 83 D37 0.00463 -0.13839 0.000001000.00000 84 D38 -0.11836 -0.14204 0.000001000.00000 85 D39 0.12214 -0.13890 0.000001000.00000 86 D40 -0.12651 -0.12975 0.000001000.00000 87 D41 0.04198 -0.14575 0.000001000.00000 88 D42 0.28248 -0.14261 0.000001000.00000 89 D43 0.03383 -0.13345 0.000001000.00000 RFO step: Lambda0=1.138472907D-03 Lambda=-1.61595431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08853302 RMS(Int)= 0.00858790 Iteration 2 RMS(Cart)= 0.00785225 RMS(Int)= 0.00104465 Iteration 3 RMS(Cart)= 0.00006651 RMS(Int)= 0.00104248 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 -0.00021 0.00000 -0.00082 -0.00082 2.05604 R2 2.85746 -0.00054 0.00000 -0.00317 -0.00245 2.85501 R3 2.08311 -0.00003 0.00000 0.00029 0.00029 2.08340 R4 2.06936 0.00015 0.00000 0.00134 0.00134 2.07070 R5 2.92245 -0.00181 0.00000 -0.00625 -0.00582 2.91663 R6 2.52743 0.00023 0.00000 0.00037 0.00105 2.52848 R7 2.05627 0.00022 0.00000 0.00040 0.00040 2.05667 R8 2.85511 0.00025 0.00000 -0.00281 -0.00282 2.85228 R9 2.07153 -0.00013 0.00000 -0.00210 -0.00210 2.06944 R10 2.08079 -0.00037 0.00000 -0.00063 -0.00063 2.08016 R11 2.95394 0.00090 0.00000 -0.00507 -0.00605 2.94789 R12 2.07245 0.00041 0.00000 0.00019 0.00019 2.07264 R13 2.07247 0.00001 0.00000 0.00019 0.00019 2.07266 R14 2.91131 0.00010 0.00000 0.00622 0.00549 2.91681 R15 2.07132 -0.00029 0.00000 -0.00048 -0.00048 2.07083 R16 2.07311 0.00012 0.00000 -0.00102 -0.00102 2.07210 A1 1.91629 0.00050 0.00000 0.01418 0.01397 1.93026 A2 1.95802 0.00005 0.00000 -0.00913 -0.00855 1.94947 A3 1.87742 -0.00026 0.00000 0.00686 0.00594 1.88336 A4 1.85901 -0.00011 0.00000 -0.00083 -0.00089 1.85812 A5 1.90527 -0.00009 0.00000 0.00636 0.00626 1.91153 A6 1.94761 -0.00008 0.00000 -0.01668 -0.01627 1.93134 A7 2.08993 -0.00015 0.00000 -0.00021 0.00036 2.09029 A8 2.12013 -0.00032 0.00000 0.00169 0.00225 2.12238 A9 2.07041 0.00047 0.00000 -0.00059 -0.00181 2.06859 A10 2.11424 0.00002 0.00000 0.00828 0.00918 2.12342 A11 2.09545 0.00050 0.00000 -0.02088 -0.02264 2.07281 A12 2.07266 -0.00050 0.00000 0.01257 0.01344 2.08610 A13 1.93513 0.00025 0.00000 0.01438 0.01567 1.95080 A14 1.87842 0.00009 0.00000 -0.00423 -0.00317 1.87525 A15 1.99635 -0.00108 0.00000 -0.01568 -0.01975 1.97660 A16 1.83491 -0.00010 0.00000 0.00903 0.00852 1.84343 A17 1.92920 0.00059 0.00000 0.00024 0.00202 1.93122 A18 1.88109 0.00032 0.00000 -0.00232 -0.00189 1.87920 A19 1.86689 -0.00006 0.00000 0.00195 0.00267 1.86956 A20 1.96021 -0.00065 0.00000 -0.02153 -0.02048 1.93972 A21 1.93437 0.00059 0.00000 0.02020 0.01673 1.95110 A22 1.86045 0.00034 0.00000 0.00547 0.00502 1.86547 A23 1.89700 0.00026 0.00000 0.01195 0.01234 1.90934 A24 1.94084 -0.00045 0.00000 -0.01673 -0.01523 1.92561 A25 1.97380 0.00033 0.00000 0.00537 -0.00008 1.97372 A26 1.92647 -0.00008 0.00000 -0.00649 -0.00505 1.92142 A27 1.87917 0.00042 0.00000 0.00698 0.00840 1.88757 A28 1.91843 -0.00086 0.00000 -0.02242 -0.02076 1.89767 A29 1.90504 0.00027 0.00000 0.02050 0.02190 1.92693 A30 1.85671 -0.00007 0.00000 -0.00332 -0.00396 1.85275 D1 1.91842 -0.00026 0.00000 -0.00131 -0.00117 1.91725 D2 -1.30121 -0.00031 0.00000 0.01146 0.01135 -1.28986 D3 -0.14510 -0.00049 0.00000 -0.00385 -0.00380 -0.14890 D4 2.91845 -0.00054 0.00000 0.00892 0.00873 2.92717 D5 -2.29341 -0.00024 0.00000 0.01823 0.01796 -2.27545 D6 0.77014 -0.00028 0.00000 0.03101 0.03048 0.80062 D7 0.97397 0.00079 0.00000 0.08785 0.08811 1.06208 D8 3.00926 0.00081 0.00000 0.08390 0.08467 3.09392 D9 -1.09126 0.00018 0.00000 0.06117 0.06199 -1.02927 D10 3.05239 0.00120 0.00000 0.11228 0.11197 -3.11882 D11 -1.19551 0.00122 0.00000 0.10832 0.10853 -1.08698 D12 0.98717 0.00059 0.00000 0.08560 0.08585 1.07301 D13 -1.18071 0.00096 0.00000 0.10528 0.10507 -1.07564 D14 0.85457 0.00098 0.00000 0.10132 0.10162 0.95620 D15 3.03725 0.00036 0.00000 0.07860 0.07895 3.11619 D16 -0.02028 0.00025 0.00000 0.00540 0.00560 -0.01468 D17 -3.11749 -0.00003 0.00000 0.00619 0.00587 -3.11162 D18 -3.08242 0.00029 0.00000 -0.00752 -0.00708 -3.08949 D19 0.10356 0.00001 0.00000 -0.00673 -0.00680 0.09675 D20 -2.85200 0.00088 0.00000 -0.10355 -0.10258 -2.95458 D21 1.43320 0.00081 0.00000 -0.11945 -0.11926 1.31394 D22 -0.65629 0.00103 0.00000 -0.10374 -0.10269 -0.75898 D23 0.33292 0.00059 0.00000 -0.10270 -0.10223 0.23069 D24 -1.66506 0.00053 0.00000 -0.11859 -0.11891 -1.78397 D25 2.52863 0.00074 0.00000 -0.10289 -0.10235 2.42629 D26 0.26671 -0.00091 0.00000 0.18652 0.18635 0.45306 D27 -1.89059 0.00003 0.00000 0.21687 0.21714 -1.67345 D28 2.37278 -0.00008 0.00000 0.22034 0.21983 2.59261 D29 2.46551 -0.00094 0.00000 0.19376 0.19356 2.65907 D30 0.30822 0.00000 0.00000 0.22411 0.22435 0.53257 D31 -1.71160 -0.00011 0.00000 0.22758 0.22704 -1.48456 D32 -1.82129 -0.00057 0.00000 0.20333 0.20370 -1.61759 D33 2.30460 0.00037 0.00000 0.23368 0.23449 2.53909 D34 0.28478 0.00026 0.00000 0.23715 0.23718 0.52196 D35 0.56879 0.00058 0.00000 -0.16303 -0.16298 0.40581 D36 2.73050 0.00007 0.00000 -0.18458 -0.18491 2.54559 D37 -1.52252 -0.00035 0.00000 -0.18948 -0.18915 -1.71167 D38 -1.47807 0.00015 0.00000 -0.18425 -0.18394 -1.66201 D39 0.68364 -0.00036 0.00000 -0.20579 -0.20587 0.47777 D40 2.71381 -0.00078 0.00000 -0.21069 -0.21011 2.50369 D41 2.76235 -0.00016 0.00000 -0.18851 -0.18862 2.57373 D42 -1.35912 -0.00067 0.00000 -0.21005 -0.21055 -1.56967 D43 0.67104 -0.00109 0.00000 -0.21495 -0.21479 0.45625 Item Value Threshold Converged? Maximum Force 0.001811 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.388687 0.001800 NO RMS Displacement 0.092064 0.001200 NO Predicted change in Energy= 3.025376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.343912 1.333697 1.395913 2 6 0 -0.300781 1.366971 -0.767794 3 6 0 0.077044 0.714978 0.541668 4 1 0 0.483376 1.200118 -1.524589 5 1 0 -0.406301 2.452710 -0.664135 6 6 0 -0.000626 -0.617312 0.637848 7 1 0 0.213017 -1.136200 1.570371 8 6 0 -0.338130 -1.416225 -0.597467 9 1 0 -0.556462 -2.462202 -0.357659 10 1 0 0.561320 -1.439041 -1.231634 11 6 0 -1.624214 0.734713 -1.248312 12 1 0 -2.379179 0.943459 -0.480579 13 1 0 -1.973847 1.205476 -2.175201 14 6 0 -1.494365 -0.791588 -1.437953 15 1 0 -2.448356 -1.261445 -1.173382 16 1 0 -1.318101 -1.032100 -2.493135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.257956 0.000000 3 C 1.088010 1.510807 0.000000 4 H 2.926879 1.102488 2.160992 0.000000 5 H 2.461464 1.095768 2.169630 1.760935 0.000000 6 C 2.121274 2.450163 1.338013 2.865910 3.359280 7 H 2.479508 3.463650 2.122164 3.887192 4.272803 8 C 3.464219 2.788653 2.451943 2.894768 3.870109 9 H 4.277211 3.859553 3.362230 3.981906 4.926746 10 H 3.826140 2.971880 2.831770 2.656513 4.050194 11 C 3.350258 1.543413 2.469554 2.175975 2.185427 12 H 3.329975 2.140466 2.670248 3.057785 2.490739 13 H 4.259261 2.192265 3.439203 2.541903 2.509206 14 C 3.990851 2.556000 2.942443 2.808177 3.508297 15 H 4.597043 3.418355 3.636659 3.844176 4.268989 16 H 4.846027 3.125266 3.769449 3.027574 4.039867 6 7 8 9 10 6 C 0.000000 7 H 1.088342 0.000000 8 C 1.509362 2.254262 0.000000 9 H 2.168780 2.463265 1.095100 0.000000 10 H 2.118015 2.839765 1.100772 1.749322 0.000000 11 C 2.832244 3.849767 2.589236 3.486204 3.082538 12 H 3.056861 3.905235 3.122122 3.864703 3.858357 13 H 3.889653 4.929009 3.469601 4.331778 3.782969 14 C 2.563314 3.476194 1.559958 2.199466 2.165087 15 H 3.112370 3.824496 2.192872 2.384635 3.015473 16 H 3.422111 4.343644 2.168284 2.680587 2.299828 11 12 13 14 15 11 C 0.000000 12 H 1.096795 0.000000 13 H 1.096807 1.762013 0.000000 14 C 1.543508 2.170218 2.182132 0.000000 15 H 2.160896 2.312220 2.704533 1.095838 0.000000 16 H 2.182869 3.013155 2.353260 1.096506 1.752661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.443247 0.545869 -0.455118 2 6 0 0.991074 -0.954967 0.403397 3 6 0 1.418981 0.396085 -0.120140 4 1 0 0.812476 -0.910860 1.490428 5 1 0 1.765583 -1.714065 0.246507 6 6 0 0.497552 1.360122 -0.229137 7 1 0 0.738829 2.336686 -0.644584 8 6 0 -0.894272 1.096779 0.292065 9 1 0 -1.598635 1.875405 -0.019157 10 1 0 -0.852210 1.156958 1.390385 11 6 0 -0.314343 -1.351801 -0.318084 12 1 0 -0.087066 -1.406790 -1.389663 13 1 0 -0.647759 -2.350714 -0.011505 14 6 0 -1.435514 -0.317036 -0.084301 15 1 0 -2.051852 -0.255750 -0.988310 16 1 0 -2.103483 -0.651834 0.718228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6775702 4.5488210 2.6275168 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6916703743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 0.000333 -0.000218 0.030077 Ang= 3.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638633558 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000278492 0.000034193 0.000011241 2 6 -0.000229203 0.000777615 0.001246493 3 6 -0.000185733 -0.000490382 0.000232913 4 1 -0.000282455 0.000585777 0.000115226 5 1 -0.000029329 -0.000096584 0.000559051 6 6 0.000702548 0.001106019 -0.000470494 7 1 0.000418074 0.000057754 -0.000248735 8 6 -0.000228962 -0.000676820 -0.000639249 9 1 -0.000839254 0.000048731 0.000481309 10 1 0.000012702 -0.000990996 -0.000135139 11 6 -0.000092471 0.000967702 -0.001079888 12 1 -0.000257412 0.000319168 -0.000839541 13 1 0.000434859 0.000186740 -0.000239744 14 6 -0.000083999 -0.001170105 0.000794275 15 1 0.000443110 -0.001097759 0.000479559 16 1 -0.000060968 0.000438948 -0.000267277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246493 RMS 0.000569833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063896 RMS 0.000440412 Search for a saddle point. Step number 81 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 46 58 59 72 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00004 0.00404 0.00819 0.01364 0.02059 Eigenvalues --- 0.03123 0.03281 0.04215 0.04740 0.04936 Eigenvalues --- 0.05373 0.05860 0.06341 0.07794 0.08360 Eigenvalues --- 0.08550 0.09079 0.09592 0.10055 0.11572 Eigenvalues --- 0.12021 0.15674 0.15996 0.19120 0.20292 Eigenvalues --- 0.21901 0.23992 0.25161 0.26516 0.36015 Eigenvalues --- 0.36021 0.36182 0.36206 0.36249 0.36294 Eigenvalues --- 0.37226 0.37242 0.37292 0.37309 0.38153 Eigenvalues --- 0.41207 0.505261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D30 D31 D32 1 0.25318 0.25254 0.24559 0.24495 0.24314 D27 D28 D29 D26 D36 1 0.23874 0.23810 0.23555 0.22870 -0.19251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00262 -0.00021 -0.00062 -0.00004 2 R2 0.06476 0.00101 -0.00195 0.00404 3 R3 0.00183 -0.00010 0.00123 0.00819 4 R4 0.00067 -0.00094 0.00010 0.01364 5 R5 -0.25228 0.00680 0.00021 0.02059 6 R6 -0.04572 0.00144 0.00035 0.03123 7 R7 -0.00254 -0.00104 -0.00078 0.03281 8 R8 0.06678 -0.00164 0.00049 0.04215 9 R9 0.00050 -0.00119 -0.00035 0.04740 10 R10 0.00140 0.00023 -0.00034 0.04936 11 R11 -0.26649 -0.01017 -0.00083 0.05373 12 R12 0.00664 -0.00096 0.00024 0.05860 13 R13 0.00664 0.00020 0.00104 0.06341 14 R14 -0.02559 0.01312 -0.00038 0.07794 15 R15 0.00640 0.00013 0.00051 0.08360 16 R16 0.00657 0.00007 -0.00028 0.08550 17 A1 -0.10086 -0.00326 0.00030 0.09079 18 A2 -0.04571 0.00653 -0.00026 0.09592 19 A3 0.04813 -0.00237 0.00054 0.10055 20 A4 -0.06095 0.00174 0.00036 0.11572 21 A5 0.18516 -0.00308 0.00014 0.12021 22 A6 -0.02240 0.00031 -0.00007 0.15674 23 A7 0.00464 0.00602 -0.00012 0.15996 24 A8 0.02045 0.00960 -0.00046 0.19120 25 A9 -0.02532 -0.01563 -0.00040 0.20292 26 A10 0.01874 0.01076 -0.00035 0.21901 27 A11 -0.02271 -0.03157 0.00010 0.23992 28 A12 0.00356 0.02170 0.00233 0.25161 29 A13 -0.04586 0.01904 -0.00038 0.26516 30 A14 -0.09382 0.00416 0.00016 0.36015 31 A15 0.03234 -0.02521 -0.00010 0.36021 32 A16 -0.06998 0.00902 -0.00030 0.36182 33 A17 0.00608 0.00133 0.00013 0.36206 34 A18 0.16990 -0.00684 0.00004 0.36249 35 A19 0.14089 -0.00764 0.00019 0.36294 36 A20 0.02784 -0.00186 -0.00023 0.37226 37 A21 0.02544 0.00339 0.00022 0.37242 38 A22 -0.08402 -0.00143 0.00012 0.37292 39 A23 -0.07837 -0.00261 0.00033 0.37309 40 A24 -0.03413 0.00934 -0.00022 0.38153 41 A25 0.02798 -0.01523 0.00089 0.41207 42 A26 0.17417 -0.00204 0.00025 0.50526 43 A27 0.01065 -0.00236 0.000001000.00000 44 A28 -0.00341 0.00158 0.000001000.00000 45 A29 -0.02193 0.01663 0.000001000.00000 46 A30 -0.20114 0.00257 0.000001000.00000 47 D1 -0.28628 0.07490 0.000001000.00000 48 D2 -0.28941 0.07523 0.000001000.00000 49 D3 -0.11445 0.07066 0.000001000.00000 50 D4 -0.11758 0.07099 0.000001000.00000 51 D5 -0.09006 0.06776 0.000001000.00000 52 D6 -0.09319 0.06809 0.000001000.00000 53 D7 0.05723 0.03337 0.000001000.00000 54 D8 0.05382 0.02620 0.000001000.00000 55 D9 0.04858 0.03946 0.000001000.00000 56 D10 0.07205 0.02620 0.000001000.00000 57 D11 0.06864 0.01902 0.000001000.00000 58 D12 0.06340 0.03229 0.000001000.00000 59 D13 0.09632 0.02665 0.000001000.00000 60 D14 0.09291 0.01947 0.000001000.00000 61 D15 0.08767 0.03274 0.000001000.00000 62 D16 0.03185 0.00449 0.000001000.00000 63 D17 0.04248 -0.01917 0.000001000.00000 64 D18 0.03571 0.00432 0.000001000.00000 65 D19 0.04634 -0.01934 0.000001000.00000 66 D20 0.03200 -0.13161 0.000001000.00000 67 D21 0.19641 -0.15517 0.000001000.00000 68 D22 0.02866 -0.13447 0.000001000.00000 69 D23 0.04199 -0.15451 0.000001000.00000 70 D24 0.20639 -0.17807 0.000001000.00000 71 D25 0.03865 -0.15737 0.000001000.00000 72 D26 -0.02181 0.22870 0.000001000.00000 73 D27 -0.16381 0.23874 0.000001000.00000 74 D28 -0.02359 0.23810 0.000001000.00000 75 D29 -0.05303 0.23555 0.000001000.00000 76 D30 -0.19504 0.24559 0.000001000.00000 77 D31 -0.05482 0.24495 0.000001000.00000 78 D32 -0.03738 0.24314 0.000001000.00000 79 D33 -0.17938 0.25318 0.000001000.00000 80 D34 -0.03916 0.25254 0.000001000.00000 81 D35 0.00481 -0.18076 0.000001000.00000 82 D36 0.24411 -0.19251 0.000001000.00000 83 D37 -0.01246 -0.17919 0.000001000.00000 84 D38 -0.13519 -0.17168 0.000001000.00000 85 D39 0.10410 -0.18343 0.000001000.00000 86 D40 -0.15246 -0.17011 0.000001000.00000 87 D41 0.03409 -0.17386 0.000001000.00000 88 D42 0.27338 -0.18561 0.000001000.00000 89 D43 0.01681 -0.17230 0.000001000.00000 RFO step: Lambda0=6.030009160D-04 Lambda=-1.01870773D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09419902 RMS(Int)= 0.01533552 Iteration 2 RMS(Cart)= 0.01418071 RMS(Int)= 0.00167996 Iteration 3 RMS(Cart)= 0.00018418 RMS(Int)= 0.00167010 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00167010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05604 0.00010 0.00000 0.00023 0.00023 2.05627 R2 2.85501 0.00004 0.00000 -0.00208 -0.00121 2.85380 R3 2.08340 -0.00036 0.00000 -0.00126 -0.00126 2.08214 R4 2.07070 -0.00004 0.00000 -0.00014 -0.00014 2.07056 R5 2.91663 0.00075 0.00000 0.00710 0.00721 2.92383 R6 2.52848 0.00004 0.00000 -0.00068 0.00066 2.52914 R7 2.05667 -0.00016 0.00000 -0.00073 -0.00073 2.05594 R8 2.85228 0.00076 0.00000 -0.00002 0.00041 2.85269 R9 2.06944 0.00023 0.00000 0.00016 0.00016 2.06959 R10 2.08016 0.00010 0.00000 0.00095 0.00095 2.08111 R11 2.94789 -0.00034 0.00000 -0.01330 -0.01445 2.93344 R12 2.07264 -0.00035 0.00000 -0.00202 -0.00202 2.07062 R13 2.07266 0.00015 0.00000 0.00010 0.00010 2.07276 R14 2.91681 0.00206 0.00000 0.02337 0.02199 2.93880 R15 2.07083 0.00020 0.00000 0.00059 0.00059 2.07142 R16 2.07210 0.00015 0.00000 -0.00003 -0.00003 2.07206 A1 1.93026 -0.00023 0.00000 -0.00822 -0.00795 1.92231 A2 1.94947 0.00001 0.00000 -0.00010 0.00102 1.95049 A3 1.88336 0.00012 0.00000 0.02174 0.01941 1.90277 A4 1.85812 -0.00004 0.00000 -0.00225 -0.00261 1.85551 A5 1.91153 -0.00018 0.00000 -0.00489 -0.00480 1.90673 A6 1.93134 0.00030 0.00000 -0.00710 -0.00594 1.92539 A7 2.09029 0.00000 0.00000 0.00066 0.00135 2.09164 A8 2.12238 -0.00004 0.00000 0.00224 0.00290 2.12528 A9 2.06859 0.00003 0.00000 -0.00134 -0.00303 2.06556 A10 2.12342 -0.00048 0.00000 0.00287 0.00373 2.12716 A11 2.07281 0.00096 0.00000 -0.01121 -0.01314 2.05967 A12 2.08610 -0.00047 0.00000 0.00925 0.01009 2.09618 A13 1.95080 0.00027 0.00000 0.00730 0.00871 1.95951 A14 1.87525 0.00009 0.00000 0.01316 0.01469 1.88994 A15 1.97660 -0.00032 0.00000 -0.02141 -0.02676 1.94984 A16 1.84343 -0.00005 0.00000 0.00653 0.00578 1.84921 A17 1.93122 -0.00002 0.00000 -0.00820 -0.00581 1.92540 A18 1.87920 0.00003 0.00000 0.00542 0.00610 1.88530 A19 1.86956 -0.00019 0.00000 -0.00321 -0.00110 1.86846 A20 1.93972 -0.00003 0.00000 -0.01531 -0.01346 1.92626 A21 1.95110 0.00019 0.00000 0.02199 0.01521 1.96631 A22 1.86547 -0.00009 0.00000 -0.00579 -0.00688 1.85859 A23 1.90934 -0.00035 0.00000 -0.00653 -0.00511 1.90422 A24 1.92561 0.00043 0.00000 0.00725 0.00986 1.93547 A25 1.97372 0.00020 0.00000 0.00398 -0.00439 1.96933 A26 1.92142 -0.00052 0.00000 -0.01986 -0.01756 1.90386 A27 1.88757 -0.00012 0.00000 0.00278 0.00552 1.89309 A28 1.89767 0.00035 0.00000 0.00030 0.00271 1.90038 A29 1.92693 -0.00003 0.00000 0.01136 0.01375 1.94068 A30 1.85275 0.00011 0.00000 0.00115 -0.00014 1.85261 D1 1.91725 -0.00019 0.00000 0.00051 0.00090 1.91815 D2 -1.28986 -0.00022 0.00000 0.02710 0.02687 -1.26300 D3 -0.14890 0.00000 0.00000 0.00878 0.00869 -0.14021 D4 2.92717 -0.00003 0.00000 0.03537 0.03465 2.96183 D5 -2.27545 -0.00047 0.00000 0.00315 0.00231 -2.27314 D6 0.80062 -0.00050 0.00000 0.02974 0.02827 0.82890 D7 1.06208 0.00057 0.00000 0.12346 0.12370 1.18579 D8 3.09392 0.00033 0.00000 0.10644 0.10779 -3.08147 D9 -1.02927 0.00101 0.00000 0.12066 0.12174 -0.90752 D10 -3.11882 0.00026 0.00000 0.12372 0.12292 -2.99590 D11 -1.08698 0.00002 0.00000 0.10670 0.10701 -0.97997 D12 1.07301 0.00070 0.00000 0.12092 0.12096 1.19398 D13 -1.07564 0.00029 0.00000 0.11382 0.11343 -0.96222 D14 0.95620 0.00005 0.00000 0.09680 0.09752 1.05371 D15 3.11619 0.00073 0.00000 0.11102 0.11147 -3.05553 D16 -0.01468 0.00005 0.00000 0.00649 0.00665 -0.00803 D17 -3.11162 -0.00022 0.00000 -0.01737 -0.01810 -3.12972 D18 -3.08949 0.00008 0.00000 -0.02054 -0.01977 -3.10927 D19 0.09675 -0.00019 0.00000 -0.04440 -0.04453 0.05223 D20 -2.95458 0.00064 0.00000 -0.05191 -0.05035 -3.00493 D21 1.31394 0.00050 0.00000 -0.07148 -0.07114 1.24281 D22 -0.75898 0.00059 0.00000 -0.07420 -0.07228 -0.83127 D23 0.23069 0.00037 0.00000 -0.07510 -0.07450 0.15619 D24 -1.78397 0.00024 0.00000 -0.09467 -0.09528 -1.87925 D25 2.42629 0.00032 0.00000 -0.09739 -0.09643 2.32986 D26 0.45306 -0.00044 0.00000 0.21044 0.20998 0.66303 D27 -1.67345 -0.00065 0.00000 0.22176 0.22204 -1.45141 D28 2.59261 -0.00043 0.00000 0.22951 0.22856 2.82117 D29 2.65907 -0.00033 0.00000 0.19678 0.19655 2.85563 D30 0.53257 -0.00055 0.00000 0.20810 0.20861 0.74118 D31 -1.48456 -0.00033 0.00000 0.21586 0.21514 -1.26942 D32 -1.61759 -0.00039 0.00000 0.20329 0.20379 -1.41380 D33 2.53909 -0.00060 0.00000 0.21462 0.21585 2.75494 D34 0.52196 -0.00038 0.00000 0.22237 0.22238 0.74434 D35 0.40581 -0.00061 0.00000 -0.22880 -0.22863 0.17718 D36 2.54559 -0.00088 0.00000 -0.25131 -0.25199 2.29360 D37 -1.71167 -0.00057 0.00000 -0.24339 -0.24275 -1.95442 D38 -1.66201 -0.00026 0.00000 -0.23418 -0.23335 -1.89536 D39 0.47777 -0.00054 0.00000 -0.25668 -0.25671 0.22106 D40 2.50369 -0.00023 0.00000 -0.24877 -0.24747 2.25622 D41 2.57373 -0.00019 0.00000 -0.22748 -0.22766 2.34607 D42 -1.56967 -0.00047 0.00000 -0.24999 -0.25102 -1.82069 D43 0.45625 -0.00016 0.00000 -0.24207 -0.24178 0.21447 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.456581 0.001800 NO RMS Displacement 0.104918 0.001200 NO Predicted change in Energy= 2.029385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.267091 1.302216 1.445279 2 6 0 -0.295515 1.365688 -0.740922 3 6 0 0.041162 0.696219 0.570207 4 1 0 0.522618 1.217131 -1.463833 5 1 0 -0.411453 2.449122 -0.625698 6 6 0 0.006533 -0.640421 0.628563 7 1 0 0.209708 -1.180715 1.550764 8 6 0 -0.300523 -1.397741 -0.640693 9 1 0 -0.440484 -2.469026 -0.461296 10 1 0 0.568697 -1.314263 -1.311737 11 6 0 -1.594588 0.743460 -1.305856 12 1 0 -2.410285 1.040187 -0.637120 13 1 0 -1.826659 1.171228 -2.288841 14 6 0 -1.533796 -0.808875 -1.376863 15 1 0 -2.447073 -1.220412 -0.931770 16 1 0 -1.517126 -1.157787 -2.416223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.258324 0.000000 3 C 1.088129 1.510165 0.000000 4 H 2.921551 1.101822 2.154174 0.000000 5 H 2.462674 1.095696 2.169728 1.758625 0.000000 6 C 2.123383 2.447691 1.338362 2.845165 3.360530 7 H 2.485833 3.462837 2.124331 3.864631 4.277680 8 C 3.458791 2.765250 2.442887 2.862285 3.848492 9 H 4.284618 3.847627 3.363742 3.939594 4.920981 10 H 3.812881 2.873122 2.803934 2.536377 3.948976 11 C 3.368501 1.547227 2.489483 2.175289 2.184424 12 H 3.401967 2.142190 2.754187 3.052324 2.445518 13 H 4.283059 2.185926 3.447977 2.490351 2.530191 14 C 3.957826 2.581954 2.921795 2.888097 3.526819 15 H 4.402351 3.369501 3.481483 3.878630 4.207483 16 H 4.913882 3.266021 3.845044 3.272283 4.175917 6 7 8 9 10 6 C 0.000000 7 H 1.087958 0.000000 8 C 1.509579 2.260513 0.000000 9 H 2.175181 2.476061 1.095182 0.000000 10 H 2.129520 2.888013 1.101278 1.753618 0.000000 11 C 2.867175 3.888215 2.588781 3.516434 2.985643 12 H 3.204279 4.072297 3.224066 4.028102 3.856537 13 H 3.892802 4.941760 3.412489 4.302657 3.587496 14 C 2.534309 3.427692 1.552311 2.188538 2.163362 15 H 2.964998 3.636349 2.173441 2.409727 3.041061 16 H 3.443824 4.326600 2.165689 2.588484 2.365382 11 12 13 14 15 11 C 0.000000 12 H 1.095727 0.000000 13 H 1.096860 1.756694 0.000000 14 C 1.555147 2.175887 2.199610 0.000000 15 H 2.173353 2.280018 2.818953 1.096150 0.000000 16 H 2.203101 2.965473 2.352944 1.096488 1.752805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.366879 0.741247 -0.540709 2 6 0 1.077244 -0.859676 0.394124 3 6 0 1.372341 0.512577 -0.163044 4 1 0 0.938248 -0.804078 1.485728 5 1 0 1.907722 -1.554020 0.224591 6 6 0 0.375528 1.403951 -0.218067 7 1 0 0.516610 2.398609 -0.635684 8 6 0 -0.966357 1.002551 0.345004 9 1 0 -1.744723 1.742464 0.130296 10 1 0 -0.882318 0.961387 1.442299 11 6 0 -0.217234 -1.400997 -0.257956 12 1 0 0.007575 -1.584301 -1.314591 13 1 0 -0.486189 -2.371762 0.176072 14 6 0 -1.403206 -0.400208 -0.156097 15 1 0 -1.868036 -0.299253 -1.143663 16 1 0 -2.185668 -0.779483 0.511877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6602855 4.5534734 2.6321733 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6207924918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999222 0.000239 -0.001009 -0.039413 Ang= 4.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638771274 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000161337 -0.000013800 -0.000030243 2 6 -0.000575310 -0.000046487 0.000367694 3 6 0.000234358 -0.000630054 0.000420258 4 1 0.000039226 0.000223357 0.000090838 5 1 -0.000235903 -0.000127755 0.000335582 6 6 0.000740016 0.001114162 -0.001081428 7 1 0.000249302 -0.000080071 -0.000128259 8 6 -0.000132269 -0.000236854 0.000210543 9 1 -0.000492278 0.000028641 0.000788485 10 1 0.000069166 -0.000850246 -0.000152960 11 6 -0.000364667 -0.000469531 -0.000386967 12 1 -0.000622338 0.000130256 -0.000473063 13 1 0.000755131 -0.000354835 -0.000175743 14 6 -0.000349150 0.000722554 0.000512352 15 1 0.000452780 -0.000501823 0.000168628 16 1 0.000070598 0.001092486 -0.000465716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114162 RMS 0.000474584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784948 RMS 0.000308809 Search for a saddle point. Step number 82 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 47 53 60 61 62 63 70 73 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00046 0.00457 0.00903 0.01345 0.02066 Eigenvalues --- 0.03145 0.03248 0.04230 0.04715 0.04896 Eigenvalues --- 0.05332 0.05936 0.06252 0.07815 0.08434 Eigenvalues --- 0.08617 0.09144 0.09445 0.10115 0.11395 Eigenvalues --- 0.12104 0.15673 0.16018 0.19096 0.20358 Eigenvalues --- 0.21946 0.24176 0.25111 0.26577 0.36015 Eigenvalues --- 0.36021 0.36182 0.36206 0.36249 0.36294 Eigenvalues --- 0.37225 0.37243 0.37291 0.37310 0.37967 Eigenvalues --- 0.41174 0.505701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D39 D36 D43 D40 1 0.23793 0.23576 0.22636 0.22636 0.22419 D33 D34 D27 D28 D41 1 -0.22332 -0.22154 -0.21924 -0.21747 0.21656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00252 0.00017 0.00035 0.00046 2 R2 0.06948 0.00019 -0.00159 0.00457 3 R3 0.00209 0.00036 0.00111 0.00903 4 R4 0.00096 0.00034 0.00048 0.01345 5 R5 -0.26563 -0.00460 0.00023 0.02066 6 R6 -0.04581 -0.00073 0.00038 0.03145 7 R7 -0.00257 0.00051 0.00000 0.03248 8 R8 0.06913 0.00069 0.00014 0.04230 9 R9 0.00082 0.00041 -0.00005 0.04715 10 R10 0.00194 -0.00082 -0.00023 0.04896 11 R11 -0.28239 0.01286 -0.00054 0.05332 12 R12 0.00697 0.00048 0.00014 0.05936 13 R13 0.00727 0.00048 0.00072 0.06252 14 R14 -0.02417 -0.01044 -0.00089 0.07815 15 R15 0.00708 0.00018 0.00037 0.08434 16 R16 0.00717 0.00016 0.00006 0.08617 17 A1 -0.10628 0.00945 -0.00010 0.09144 18 A2 -0.04757 -0.00502 -0.00018 0.09445 19 A3 0.04900 -0.01330 0.00010 0.10115 20 A4 -0.06485 0.00020 0.00005 0.11395 21 A5 0.19381 0.00603 -0.00002 0.12104 22 A6 -0.02109 0.00347 0.00014 0.15673 23 A7 0.00403 -0.00442 0.00000 0.16018 24 A8 0.02041 -0.00635 -0.00084 0.19096 25 A9 -0.02448 0.01034 0.00020 0.20358 26 A10 0.01983 -0.00885 0.00018 0.21946 27 A11 -0.02468 0.02090 0.00057 0.24176 28 A12 0.00471 -0.01264 -0.00070 0.25111 29 A13 -0.04478 -0.01132 0.00018 0.26577 30 A14 -0.09584 -0.01118 0.00002 0.36015 31 A15 0.03007 0.03168 -0.00002 0.36021 32 A16 -0.07164 -0.00751 -0.00003 0.36182 33 A17 0.00463 -0.00229 0.00012 0.36206 34 A18 0.17980 -0.00151 0.00006 0.36249 35 A19 0.14736 -0.00637 0.00015 0.36294 36 A20 0.03110 0.01329 0.00015 0.37225 37 A21 0.02465 -0.00140 -0.00016 0.37243 38 A22 -0.08868 0.00169 -0.00020 0.37291 39 A23 -0.08205 -0.00084 -0.00004 0.37310 40 A24 -0.03456 -0.00637 0.00033 0.37967 41 A25 0.02880 0.01529 -0.00020 0.41174 42 A26 0.17856 0.01018 -0.00059 0.50570 43 A27 0.01560 -0.00855 0.000001000.00000 44 A28 -0.00766 -0.00225 0.000001000.00000 45 A29 -0.02373 -0.01309 0.000001000.00000 46 A30 -0.20129 -0.00218 0.000001000.00000 47 D1 -0.29201 -0.03166 0.000001000.00000 48 D2 -0.29256 -0.04410 0.000001000.00000 49 D3 -0.11273 -0.03486 0.000001000.00000 50 D4 -0.11328 -0.04730 0.000001000.00000 51 D5 -0.08852 -0.02677 0.000001000.00000 52 D6 -0.08907 -0.03921 0.000001000.00000 53 D7 0.06513 -0.09982 0.000001000.00000 54 D8 0.05826 -0.09450 0.000001000.00000 55 D9 0.05486 -0.09375 0.000001000.00000 56 D10 0.08243 -0.09273 0.000001000.00000 57 D11 0.07557 -0.08741 0.000001000.00000 58 D12 0.07216 -0.08666 0.000001000.00000 59 D13 0.10571 -0.08694 0.000001000.00000 60 D14 0.09885 -0.08162 0.000001000.00000 61 D15 0.09544 -0.08087 0.000001000.00000 62 D16 0.03071 -0.00930 0.000001000.00000 63 D17 0.03845 0.02480 0.000001000.00000 64 D18 0.03168 0.00334 0.000001000.00000 65 D19 0.03943 0.03744 0.000001000.00000 66 D20 0.02621 0.06870 0.000001000.00000 67 D21 0.19944 0.09138 0.000001000.00000 68 D22 0.02125 0.08145 0.000001000.00000 69 D23 0.03363 0.10214 0.000001000.00000 70 D24 0.20685 0.12481 0.000001000.00000 71 D25 0.02867 0.11489 0.000001000.00000 72 D26 0.00037 -0.20489 0.000001000.00000 73 D27 -0.13405 -0.21924 0.000001000.00000 74 D28 0.00096 -0.21747 0.000001000.00000 75 D29 -0.03238 -0.19793 0.000001000.00000 76 D30 -0.16680 -0.21228 0.000001000.00000 77 D31 -0.03179 -0.21051 0.000001000.00000 78 D32 -0.01396 -0.20897 0.000001000.00000 79 D33 -0.14839 -0.22332 0.000001000.00000 80 D34 -0.01338 -0.22154 0.000001000.00000 81 D35 -0.02188 0.20500 0.000001000.00000 82 D36 0.21802 0.22636 0.000001000.00000 83 D37 -0.04544 0.21479 0.000001000.00000 84 D38 -0.16688 0.21440 0.000001000.00000 85 D39 0.07302 0.23576 0.000001000.00000 86 D40 -0.19043 0.22419 0.000001000.00000 87 D41 0.01098 0.21656 0.000001000.00000 88 D42 0.25088 0.23793 0.000001000.00000 89 D43 -0.01257 0.22636 0.000001000.00000 RFO step: Lambda0=6.488895504D-04 Lambda=-6.71356667D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10809025 RMS(Int)= 0.09512603 Iteration 2 RMS(Cart)= 0.08179584 RMS(Int)= 0.01485277 Iteration 3 RMS(Cart)= 0.01194937 RMS(Int)= 0.00525959 Iteration 4 RMS(Cart)= 0.00015860 RMS(Int)= 0.00525706 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00525706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05627 0.00000 0.00000 -0.00020 -0.00020 2.05607 R2 2.85380 0.00015 0.00000 -0.00203 0.00025 2.85405 R3 2.08214 -0.00006 0.00000 -0.00044 -0.00044 2.08171 R4 2.07056 -0.00007 0.00000 -0.00053 -0.00053 2.07004 R5 2.92383 0.00021 0.00000 0.00718 0.00764 2.93147 R6 2.52914 -0.00054 0.00000 -0.00086 0.00324 2.53237 R7 2.05594 -0.00002 0.00000 -0.00039 -0.00039 2.05556 R8 2.85269 -0.00021 0.00000 -0.00202 -0.00067 2.85202 R9 2.06959 0.00017 0.00000 0.00021 0.00021 2.06981 R10 2.08111 0.00008 0.00000 0.00189 0.00189 2.08300 R11 2.93344 0.00031 0.00000 -0.02399 -0.02764 2.90580 R12 2.07062 0.00021 0.00000 -0.00001 -0.00001 2.07062 R13 2.07276 -0.00014 0.00000 -0.00154 -0.00154 2.07123 R14 2.93880 -0.00078 0.00000 0.01847 0.01459 2.95339 R15 2.07142 -0.00012 0.00000 -0.00097 -0.00097 2.07045 R16 2.07206 0.00010 0.00000 -0.00026 -0.00026 2.07180 A1 1.92231 -0.00043 0.00000 -0.02531 -0.02359 1.89873 A2 1.95049 -0.00007 0.00000 0.00558 0.00870 1.95919 A3 1.90277 0.00059 0.00000 0.04382 0.03556 1.93833 A4 1.85551 0.00013 0.00000 -0.00339 -0.00459 1.85092 A5 1.90673 -0.00012 0.00000 -0.01271 -0.01238 1.89436 A6 1.92539 -0.00013 0.00000 -0.01031 -0.00627 1.91912 A7 2.09164 0.00018 0.00000 0.00423 0.00607 2.09771 A8 2.12528 0.00014 0.00000 0.00718 0.00902 2.13431 A9 2.06556 -0.00032 0.00000 -0.00996 -0.01440 2.05117 A10 2.12716 -0.00011 0.00000 0.01035 0.01217 2.13933 A11 2.05967 0.00043 0.00000 -0.02159 -0.02778 2.03189 A12 2.09618 -0.00032 0.00000 0.01244 0.01456 2.11074 A13 1.95951 -0.00007 0.00000 0.00712 0.01113 1.97063 A14 1.88994 -0.00009 0.00000 0.02740 0.03177 1.92172 A15 1.94984 0.00004 0.00000 -0.05146 -0.06708 1.88276 A16 1.84921 -0.00001 0.00000 0.01181 0.00946 1.85867 A17 1.92540 0.00021 0.00000 -0.00207 0.00557 1.93098 A18 1.88530 -0.00009 0.00000 0.01186 0.01300 1.89830 A19 1.86846 0.00024 0.00000 0.02175 0.02969 1.89816 A20 1.92626 0.00006 0.00000 -0.03735 -0.03188 1.89438 A21 1.96631 -0.00025 0.00000 0.01282 -0.00887 1.95744 A22 1.85859 0.00000 0.00000 -0.00456 -0.00764 1.85094 A23 1.90422 -0.00014 0.00000 0.00218 0.00705 1.91127 A24 1.93547 0.00011 0.00000 0.00531 0.01256 1.94802 A25 1.96933 0.00039 0.00000 -0.01242 -0.03807 1.93126 A26 1.90386 -0.00025 0.00000 -0.02900 -0.02323 1.88063 A27 1.89309 0.00012 0.00000 0.01897 0.02904 1.92213 A28 1.90038 0.00000 0.00000 0.00415 0.01043 1.91081 A29 1.94068 -0.00051 0.00000 0.01292 0.02075 1.96143 A30 1.85261 0.00025 0.00000 0.00551 0.00169 1.85430 D1 1.91815 -0.00015 0.00000 0.00542 0.00684 1.92499 D2 -1.26300 -0.00025 0.00000 0.04653 0.04513 -1.21786 D3 -0.14021 0.00001 0.00000 0.02250 0.02232 -0.11789 D4 2.96183 -0.00009 0.00000 0.06361 0.06061 3.02244 D5 -2.27314 -0.00019 0.00000 0.00165 -0.00117 -2.27431 D6 0.82890 -0.00029 0.00000 0.04276 0.03712 0.86601 D7 1.18579 0.00031 0.00000 0.25639 0.25719 1.44298 D8 -3.08147 0.00047 0.00000 0.24380 0.24757 -2.83390 D9 -0.90752 0.00047 0.00000 0.23175 0.23400 -0.67352 D10 -2.99590 0.00007 0.00000 0.24445 0.24218 -2.75372 D11 -0.97997 0.00024 0.00000 0.23186 0.23256 -0.74741 D12 1.19398 0.00023 0.00000 0.21981 0.21899 1.41296 D13 -0.96222 0.00009 0.00000 0.22694 0.22601 -0.73620 D14 1.05371 0.00025 0.00000 0.21436 0.21639 1.27010 D15 -3.05553 0.00025 0.00000 0.20230 0.20282 -2.85271 D16 -0.00803 0.00010 0.00000 0.01974 0.02063 0.01260 D17 -3.12972 -0.00015 0.00000 -0.04966 -0.05211 3.10135 D18 -3.10927 0.00020 0.00000 -0.02212 -0.01843 -3.12770 D19 0.05223 -0.00005 0.00000 -0.09152 -0.09117 -0.03895 D20 -3.00493 0.00037 0.00000 -0.05788 -0.05262 -3.05755 D21 1.24281 0.00049 0.00000 -0.09352 -0.09197 1.15084 D22 -0.83127 0.00063 0.00000 -0.09486 -0.08705 -0.91832 D23 0.15619 0.00013 0.00000 -0.12598 -0.12407 0.03212 D24 -1.87925 0.00024 0.00000 -0.16162 -0.16342 -2.04267 D25 2.32986 0.00039 0.00000 -0.16297 -0.15850 2.17136 D26 0.66303 -0.00045 0.00000 0.35418 0.35191 1.01495 D27 -1.45141 -0.00053 0.00000 0.37742 0.37785 -1.07356 D28 2.82117 -0.00076 0.00000 0.37608 0.37298 -3.08903 D29 2.85563 -0.00035 0.00000 0.32379 0.32271 -3.10485 D30 0.74118 -0.00043 0.00000 0.34704 0.34864 1.08982 D31 -1.26942 -0.00066 0.00000 0.34570 0.34378 -0.92565 D32 -1.41380 -0.00030 0.00000 0.34347 0.34467 -1.06913 D33 2.75494 -0.00038 0.00000 0.36671 0.37061 3.12555 D34 0.74434 -0.00061 0.00000 0.36537 0.36574 1.11008 D35 0.17718 -0.00026 0.00000 -0.40890 -0.40534 -0.22816 D36 2.29360 -0.00032 0.00000 -0.45091 -0.45149 1.84212 D37 -1.95442 -0.00031 0.00000 -0.43423 -0.43047 -2.38488 D38 -1.89536 -0.00031 0.00000 -0.44556 -0.44174 -2.33711 D39 0.22106 -0.00038 0.00000 -0.48756 -0.48789 -0.26683 D40 2.25622 -0.00037 0.00000 -0.47089 -0.46687 1.78935 D41 2.34607 -0.00029 0.00000 -0.44442 -0.44415 1.90192 D42 -1.82069 -0.00035 0.00000 -0.48642 -0.49029 -2.31099 D43 0.21447 -0.00034 0.00000 -0.46974 -0.46928 -0.25480 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.766689 0.001800 NO RMS Displacement 0.190363 0.001200 NO Predicted change in Energy= 1.570675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.124523 1.231224 1.524013 2 6 0 -0.308344 1.356400 -0.692836 3 6 0 -0.024802 0.654103 0.613831 4 1 0 0.566655 1.244917 -1.352722 5 1 0 -0.453303 2.434217 -0.561568 6 6 0 0.031090 -0.684709 0.597890 7 1 0 0.217136 -1.273797 1.493194 8 6 0 -0.249093 -1.352767 -0.726102 9 1 0 -0.271083 -2.445599 -0.656044 10 1 0 0.541394 -1.101555 -1.452073 11 6 0 -1.542341 0.738600 -1.401365 12 1 0 -2.450656 1.176465 -0.972593 13 1 0 -1.527654 1.041962 -2.454491 14 6 0 -1.591216 -0.816230 -1.250799 15 1 0 -2.366316 -1.088963 -0.526056 16 1 0 -1.857684 -1.318259 -2.188320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.262181 0.000000 3 C 1.088025 1.510296 0.000000 4 H 2.910545 1.101591 2.136870 0.000000 5 H 2.476030 1.095416 2.175772 1.755186 0.000000 6 C 2.130079 2.438712 1.340074 2.795564 3.362541 7 H 2.506922 3.460172 2.132747 3.816455 4.291958 8 C 3.446681 2.710018 2.423480 2.793933 3.796054 9 H 4.292806 3.802359 3.358778 3.847996 4.884131 10 H 3.804304 2.709250 2.769634 2.348710 3.779432 11 C 3.402786 1.551269 2.524100 2.169467 2.183204 12 H 3.587142 2.167981 2.945229 3.041932 2.395893 13 H 4.312076 2.165413 3.438546 2.375124 2.583749 14 C 3.851676 2.584066 2.844710 2.985820 3.512163 15 H 3.973704 3.200447 3.133737 3.838319 4.009199 16 H 4.920409 3.433762 3.886093 3.625674 4.324313 6 7 8 9 10 6 C 0.000000 7 H 1.087753 0.000000 8 C 1.509224 2.269114 0.000000 9 H 2.182748 2.496138 1.095296 0.000000 10 H 2.153258 2.968065 1.102276 1.760748 0.000000 11 C 2.915221 3.940047 2.549958 3.508664 2.780412 12 H 3.476988 4.381895 3.362239 4.239114 3.790995 13 H 3.837721 4.898086 3.218194 4.120250 3.143321 14 C 2.463092 3.317981 1.537684 2.179754 2.161006 15 H 2.678474 3.284167 2.142952 2.499472 3.051629 16 H 3.425174 4.226157 2.174129 2.477109 2.518848 11 12 13 14 15 11 C 0.000000 12 H 1.095723 0.000000 13 H 1.096046 1.751013 0.000000 14 C 1.562867 2.187891 2.214902 0.000000 15 H 2.187484 2.310556 2.993837 1.095635 0.000000 16 H 2.224726 2.837826 2.398001 1.096351 1.753398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.778461 -2.298939 -0.682190 2 6 0 -0.829772 -1.097164 0.360301 3 6 0 0.539212 -1.338644 -0.230093 4 1 0 -0.737391 -1.033685 1.456175 5 1 0 -1.519025 -1.925122 0.161932 6 6 0 1.424416 -0.334208 -0.172475 7 1 0 2.428496 -0.414204 -0.583121 8 6 0 0.935428 0.957739 0.435408 9 1 0 1.675578 1.763055 0.377796 10 1 0 0.713205 0.812879 1.505288 11 6 0 -1.435197 0.232369 -0.161466 12 1 0 -1.892868 0.050886 -1.140348 13 1 0 -2.253204 0.528201 0.505367 14 6 0 -0.360106 1.359530 -0.288903 15 1 0 -0.117382 1.515147 -1.345919 16 1 0 -0.719751 2.324047 0.088389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7006754 4.5736817 2.6863082 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4564216284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710857 -0.003058 0.002312 0.703326 Ang= -89.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637213851 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000260549 -0.000043945 -0.000048542 2 6 -0.000508806 0.001976299 0.002034066 3 6 0.001471998 -0.001487876 0.000984944 4 1 -0.000382448 0.000445400 0.000083070 5 1 0.000080954 -0.000076124 0.000845708 6 6 0.001908689 0.003922050 -0.002063525 7 1 0.000489093 -0.000020813 -0.000326356 8 6 0.001309300 -0.004974578 0.002655912 9 1 0.000024865 -0.000101399 0.001730254 10 1 -0.000023520 -0.001407975 0.000470292 11 6 -0.002299402 -0.003983109 -0.000393703 12 1 -0.000285607 -0.000454868 0.000188290 13 1 0.000124519 -0.001895378 -0.001117154 14 6 -0.001906092 0.005148067 -0.002806584 15 1 -0.000404298 0.000055165 -0.000140141 16 1 0.000140209 0.002899083 -0.002096530 ------------------------------------------------------------------- Cartesian Forces: Max 0.005148067 RMS 0.001795035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005196701 RMS 0.001179816 Search for a saddle point. Step number 83 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 65 76 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00066 0.00438 0.00963 0.01346 0.02078 Eigenvalues --- 0.03185 0.03330 0.04314 0.04718 0.04868 Eigenvalues --- 0.05305 0.06001 0.06376 0.07710 0.08323 Eigenvalues --- 0.08472 0.08984 0.09294 0.10031 0.11065 Eigenvalues --- 0.12131 0.15623 0.16030 0.18675 0.19951 Eigenvalues --- 0.22027 0.24271 0.25217 0.26610 0.36015 Eigenvalues --- 0.36021 0.36182 0.36207 0.36249 0.36295 Eigenvalues --- 0.37224 0.37243 0.37292 0.37311 0.37717 Eigenvalues --- 0.41195 0.504821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D43 D36 1 0.25360 0.25143 0.24914 0.24697 0.23302 D38 D37 D41 D35 D11 1 0.22954 0.22856 0.22737 0.20896 -0.19078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00259 -0.00027 0.00048 0.00066 2 R2 0.07250 -0.00049 -0.00400 0.00438 3 R3 0.00182 0.00045 0.00123 0.00963 4 R4 0.00073 -0.00041 0.00125 0.01346 5 R5 -0.25817 -0.00962 -0.00006 0.02078 6 R6 -0.04239 -0.00083 0.00062 0.03185 7 R7 -0.00266 0.00005 0.00102 0.03330 8 R8 0.06404 -0.00068 0.00093 0.04314 9 R9 0.00070 -0.00018 -0.00019 0.04718 10 R10 0.00200 -0.00023 -0.00039 0.04868 11 R11 -0.28283 0.00771 -0.00252 0.05305 12 R12 0.00669 0.00008 0.00014 0.06001 13 R13 0.00677 0.00008 0.00396 0.06376 14 R14 -0.02217 0.00572 -0.00153 0.07710 15 R15 0.00666 -0.00018 0.00046 0.08323 16 R16 0.00685 0.00014 -0.00052 0.08472 17 A1 -0.10605 0.01180 -0.00174 0.08984 18 A2 -0.04793 0.00483 -0.00074 0.09294 19 A3 0.05122 -0.02901 0.00105 0.10031 20 A4 -0.06399 0.00502 0.00046 0.11065 21 A5 0.18727 0.00423 0.00042 0.12131 22 A6 -0.01791 0.00501 0.00016 0.15623 23 A7 0.00189 0.00598 0.00006 0.16030 24 A8 0.01758 0.00317 0.00221 0.18675 25 A9 -0.01947 -0.00919 0.00117 0.19951 26 A10 0.02045 0.00094 -0.00069 0.22027 27 A11 -0.02706 -0.00193 0.00426 0.24271 28 A12 0.00640 0.00191 -0.00305 0.25217 29 A13 -0.03991 -0.00315 0.00568 0.26610 30 A14 -0.08401 -0.00726 0.00006 0.36015 31 A15 0.01764 0.02700 -0.00023 0.36021 32 A16 -0.06790 -0.00404 -0.00036 0.36182 33 A17 0.00558 -0.00748 -0.00043 0.36207 34 A18 0.17666 -0.00606 0.00042 0.36249 35 A19 0.14781 -0.01500 0.00038 0.36295 36 A20 0.03105 0.01331 0.00060 0.37224 37 A21 0.01551 -0.00183 0.00028 0.37243 38 A22 -0.08648 0.00045 -0.00004 0.37292 39 A23 -0.07583 -0.00063 0.00088 0.37311 40 A24 -0.03187 0.00335 0.00069 0.37717 41 A25 0.02056 0.01374 0.00126 0.41195 42 A26 0.17803 0.01133 -0.00129 0.50482 43 A27 0.01519 -0.02036 0.000001000.00000 44 A28 0.00481 0.00283 0.000001000.00000 45 A29 -0.01609 -0.00457 0.000001000.00000 46 A30 -0.20164 -0.00280 0.000001000.00000 47 D1 -0.28668 0.08239 0.000001000.00000 48 D2 -0.28452 0.05370 0.000001000.00000 49 D3 -0.11241 0.06588 0.000001000.00000 50 D4 -0.11026 0.03719 0.000001000.00000 51 D5 -0.09209 0.07745 0.000001000.00000 52 D6 -0.08993 0.04877 0.000001000.00000 53 D7 0.10050 -0.19013 0.000001000.00000 54 D8 0.09291 -0.19046 0.000001000.00000 55 D9 0.08497 -0.17792 0.000001000.00000 56 D10 0.11947 -0.19046 0.000001000.00000 57 D11 0.11188 -0.19078 0.000001000.00000 58 D12 0.10394 -0.17825 0.000001000.00000 59 D13 0.13867 -0.17934 0.000001000.00000 60 D14 0.13108 -0.17967 0.000001000.00000 61 D15 0.12314 -0.16713 0.000001000.00000 62 D16 0.03410 -0.01189 0.000001000.00000 63 D17 0.02965 0.00789 0.000001000.00000 64 D18 0.03191 0.01744 0.000001000.00000 65 D19 0.02746 0.03722 0.000001000.00000 66 D20 0.01680 -0.01687 0.000001000.00000 67 D21 0.18625 -0.00473 0.000001000.00000 68 D22 0.01031 -0.00929 0.000001000.00000 69 D23 0.01292 0.00253 0.000001000.00000 70 D24 0.18236 0.01468 0.000001000.00000 71 D25 0.00642 0.01011 0.000001000.00000 72 D26 0.04432 -0.12700 0.000001000.00000 73 D27 -0.08321 -0.14544 0.000001000.00000 74 D28 0.04913 -0.13767 0.000001000.00000 75 D29 0.00999 -0.11761 0.000001000.00000 76 D30 -0.11754 -0.13605 0.000001000.00000 77 D31 0.01479 -0.12828 0.000001000.00000 78 D32 0.03550 -0.13034 0.000001000.00000 79 D33 -0.09203 -0.14879 0.000001000.00000 80 D34 0.04031 -0.14101 0.000001000.00000 81 D35 -0.08523 0.20896 0.000001000.00000 82 D36 0.14923 0.23302 0.000001000.00000 83 D37 -0.10864 0.22856 0.000001000.00000 84 D38 -0.23012 0.22954 0.000001000.00000 85 D39 0.00434 0.25360 0.000001000.00000 86 D40 -0.25353 0.24914 0.000001000.00000 87 D41 -0.05690 0.22737 0.000001000.00000 88 D42 0.17756 0.25143 0.000001000.00000 89 D43 -0.08031 0.24697 0.000001000.00000 RFO step: Lambda0=9.137632347D-04 Lambda=-3.12348609D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11469732 RMS(Int)= 0.10350604 Iteration 2 RMS(Cart)= 0.08566146 RMS(Int)= 0.01676781 Iteration 3 RMS(Cart)= 0.01252143 RMS(Int)= 0.00556017 Iteration 4 RMS(Cart)= 0.00021594 RMS(Int)= 0.00555528 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00555528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05607 -0.00003 0.00000 0.00082 0.00082 2.05689 R2 2.85405 0.00055 0.00000 -0.00134 -0.00070 2.85335 R3 2.08171 -0.00039 0.00000 -0.00118 -0.00118 2.08052 R4 2.07004 0.00001 0.00000 0.00135 0.00135 2.07139 R5 2.93147 0.00312 0.00000 0.02674 0.02198 2.95345 R6 2.53237 -0.00087 0.00000 -0.00317 0.00009 2.53247 R7 2.05556 -0.00017 0.00000 0.00035 0.00035 2.05591 R8 2.85202 0.00056 0.00000 0.00295 0.00590 2.85792 R9 2.06981 0.00021 0.00000 0.00088 0.00088 2.07069 R10 2.08300 -0.00066 0.00000 -0.00086 -0.00086 2.08214 R11 2.90580 0.00520 0.00000 0.00538 0.00786 2.91366 R12 2.07062 0.00013 0.00000 0.00073 0.00073 2.07135 R13 2.07123 0.00055 0.00000 0.00081 0.00081 2.07204 R14 2.95339 -0.00476 0.00000 -0.03171 -0.03572 2.91767 R15 2.07045 0.00018 0.00000 0.00084 0.00084 2.07129 R16 2.07180 0.00043 0.00000 0.00029 0.00029 2.07209 A1 1.89873 -0.00056 0.00000 -0.02546 -0.01847 1.88025 A2 1.95919 -0.00038 0.00000 -0.02368 -0.01912 1.94007 A3 1.93833 0.00092 0.00000 0.07844 0.05773 1.99606 A4 1.85092 0.00011 0.00000 -0.01460 -0.01780 1.83312 A5 1.89436 -0.00079 0.00000 -0.00966 -0.00725 1.88710 A6 1.91912 0.00061 0.00000 -0.00972 -0.00033 1.91879 A7 2.09771 0.00021 0.00000 -0.02402 -0.02064 2.07707 A8 2.13431 0.00010 0.00000 -0.01820 -0.01447 2.11983 A9 2.05117 -0.00031 0.00000 0.04229 0.03356 2.08472 A10 2.13933 -0.00061 0.00000 -0.01652 -0.01317 2.12615 A11 2.03189 0.00139 0.00000 0.04098 0.03388 2.06576 A12 2.11074 -0.00081 0.00000 -0.02563 -0.02228 2.08846 A13 1.97063 0.00008 0.00000 -0.01105 -0.00744 1.96319 A14 1.92172 -0.00099 0.00000 0.00387 0.00344 1.92516 A15 1.88276 -0.00006 0.00000 -0.02134 -0.02642 1.85634 A16 1.85867 -0.00013 0.00000 0.00326 0.00240 1.86107 A17 1.93098 0.00149 0.00000 0.01500 0.01737 1.94835 A18 1.89830 -0.00043 0.00000 0.01175 0.01190 1.91020 A19 1.89816 0.00019 0.00000 0.03019 0.03824 1.93639 A20 1.89438 0.00075 0.00000 -0.02611 -0.01723 1.87715 A21 1.95744 0.00036 0.00000 0.02931 0.00136 1.95880 A22 1.85094 0.00048 0.00000 0.00237 -0.00176 1.84918 A23 1.91127 -0.00079 0.00000 -0.00547 0.00349 1.91476 A24 1.94802 -0.00095 0.00000 -0.03035 -0.02392 1.92410 A25 1.93126 0.00118 0.00000 0.01100 -0.00765 1.92361 A26 1.88063 -0.00018 0.00000 -0.02850 -0.02316 1.85747 A27 1.92213 0.00108 0.00000 0.04216 0.04814 1.97027 A28 1.91081 -0.00127 0.00000 -0.01608 -0.01353 1.89728 A29 1.96143 -0.00154 0.00000 -0.02233 -0.01486 1.94657 A30 1.85430 0.00073 0.00000 0.01264 0.00984 1.86414 D1 1.92499 -0.00004 0.00000 -0.26217 -0.26058 1.66441 D2 -1.21786 -0.00066 0.00000 -0.19855 -0.20018 -1.41804 D3 -0.11789 0.00040 0.00000 -0.21407 -0.21719 -0.33508 D4 3.02244 -0.00022 0.00000 -0.15046 -0.15679 2.86566 D5 -2.27431 -0.00081 0.00000 -0.24256 -0.24624 -2.52056 D6 0.86601 -0.00143 0.00000 -0.17894 -0.18584 0.68018 D7 1.44298 0.00042 0.00000 0.44024 0.43822 1.88120 D8 -2.83390 0.00148 0.00000 0.44512 0.44688 -2.38702 D9 -0.67352 0.00105 0.00000 0.40762 0.40570 -0.26782 D10 -2.75372 -0.00022 0.00000 0.45017 0.44613 -2.30758 D11 -0.74741 0.00085 0.00000 0.45505 0.45479 -0.29262 D12 1.41296 0.00041 0.00000 0.41755 0.41361 1.82657 D13 -0.73620 -0.00019 0.00000 0.42196 0.42076 -0.31544 D14 1.27010 0.00087 0.00000 0.42684 0.42942 1.69952 D15 -2.85271 0.00044 0.00000 0.38934 0.38824 -2.46447 D16 0.01260 0.00032 0.00000 0.02061 0.01917 0.03177 D17 3.10135 -0.00028 0.00000 -0.00524 -0.00870 3.09265 D18 -3.12770 0.00095 0.00000 -0.04442 -0.04276 3.11273 D19 -0.03895 0.00036 0.00000 -0.07028 -0.07063 -0.10958 D20 -3.05755 0.00044 0.00000 0.12026 0.12173 -2.93582 D21 1.15084 0.00122 0.00000 0.12068 0.12120 1.27204 D22 -0.91832 0.00234 0.00000 0.11696 0.12053 -0.79779 D23 0.03212 -0.00014 0.00000 0.09511 0.09472 0.12685 D24 -2.04267 0.00064 0.00000 0.09553 0.09419 -1.94848 D25 2.17136 0.00176 0.00000 0.09181 0.09352 2.26488 D26 1.01495 -0.00227 0.00000 0.13410 0.12912 1.14407 D27 -1.07356 -0.00130 0.00000 0.16482 0.16336 -0.91020 D28 -3.08903 -0.00264 0.00000 0.14339 0.13939 -2.94964 D29 -3.10485 -0.00125 0.00000 0.11564 0.11311 -2.99174 D30 1.08982 -0.00028 0.00000 0.14636 0.14735 1.23717 D31 -0.92565 -0.00162 0.00000 0.12493 0.12338 -0.80227 D32 -1.06913 -0.00081 0.00000 0.13507 0.13356 -0.93556 D33 3.12555 0.00016 0.00000 0.16580 0.16780 -2.98983 D34 1.11008 -0.00118 0.00000 0.14436 0.14383 1.25391 D35 -0.22816 0.00036 0.00000 -0.37950 -0.37853 -0.60669 D36 1.84212 0.00006 0.00000 -0.41787 -0.41928 1.42283 D37 -2.38488 -0.00080 0.00000 -0.42640 -0.42468 -2.80957 D38 -2.33711 0.00042 0.00000 -0.43310 -0.43073 -2.76783 D39 -0.26683 0.00012 0.00000 -0.47147 -0.47148 -0.73831 D40 1.78935 -0.00074 0.00000 -0.48000 -0.47688 1.31247 D41 1.90192 0.00089 0.00000 -0.41435 -0.41655 1.48537 D42 -2.31099 0.00059 0.00000 -0.45272 -0.45730 -2.76829 D43 -0.25480 -0.00027 0.00000 -0.46125 -0.46271 -0.71751 Item Value Threshold Converged? Maximum Force 0.005197 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.876663 0.001800 NO RMS Displacement 0.200957 0.001200 NO Predicted change in Energy= 3.257205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.199480 1.150526 1.545145 2 6 0 -0.402729 1.405166 -0.606844 3 6 0 -0.020063 0.616405 0.622508 4 1 0 0.509062 1.557333 -1.204845 5 1 0 -0.739774 2.413688 -0.340783 6 6 0 0.108362 -0.714843 0.537559 7 1 0 0.408058 -1.317894 1.392030 8 6 0 -0.276929 -1.392471 -0.758423 9 1 0 -0.332893 -2.482447 -0.660849 10 1 0 0.474189 -1.183706 -1.537040 11 6 0 -1.468359 0.709018 -1.513744 12 1 0 -2.438395 1.213516 -1.436503 13 1 0 -1.147158 0.831365 -2.554956 14 6 0 -1.632372 -0.789004 -1.177802 15 1 0 -2.295668 -0.884172 -0.310406 16 1 0 -2.106504 -1.336470 -2.001088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.249122 0.000000 3 C 1.088460 1.509928 0.000000 4 H 2.797101 1.100965 2.122389 0.000000 5 H 2.456522 1.096132 2.162439 1.743427 0.000000 6 C 2.122059 2.462784 1.340123 2.891248 3.358352 7 H 2.481944 3.473892 2.125315 3.875680 4.271401 8 C 3.464135 2.804563 2.451231 3.085194 3.856877 9 H 4.283495 3.888615 3.368642 4.162288 4.923427 10 H 3.876076 2.887301 2.854528 2.761316 3.980701 11 C 3.511896 1.562900 2.582578 2.173765 2.193758 12 H 3.981529 2.206581 3.231779 2.976471 2.350814 13 H 4.327370 2.162999 3.378288 2.256745 2.751776 14 C 3.812073 2.579224 2.795681 3.176755 3.428494 15 H 3.716023 2.985324 2.881048 3.824589 3.646589 16 H 4.906982 3.516152 3.879460 3.981116 4.322990 6 7 8 9 10 6 C 0.000000 7 H 1.087938 0.000000 8 C 1.512348 2.258145 0.000000 9 H 2.180668 2.473763 1.095764 0.000000 10 H 2.158152 2.932888 1.101819 1.762333 0.000000 11 C 2.953180 4.009094 2.531061 3.493159 2.712276 12 H 3.755191 4.744569 3.452955 4.323762 3.773583 13 H 3.678415 4.755703 2.988358 3.902822 2.779466 14 C 2.445019 3.323720 1.541842 2.196277 2.173118 15 H 2.554814 3.224366 2.129411 2.555343 3.044086 16 H 3.425898 4.223342 2.212396 2.501039 2.626528 11 12 13 14 15 11 C 0.000000 12 H 1.096109 0.000000 13 H 1.096478 1.750506 0.000000 14 C 1.543965 2.174094 2.181189 0.000000 15 H 2.161184 2.385112 3.049615 1.096081 0.000000 16 H 2.197442 2.632743 2.434466 1.096503 1.760330 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.543384 -2.389833 -0.629944 2 6 0 -1.004973 -1.015023 0.248146 3 6 0 0.377105 -1.391532 -0.229332 4 1 0 -1.042561 -1.186686 1.334996 5 1 0 -1.764638 -1.684398 -0.171797 6 6 0 1.383519 -0.517911 -0.088447 7 1 0 2.399331 -0.758856 -0.394522 8 6 0 1.063290 0.871785 0.414935 9 1 0 1.905378 1.563443 0.300061 10 1 0 0.823102 0.843137 1.489875 11 6 0 -1.397573 0.473297 -0.022825 12 1 0 -2.143114 0.542384 -0.823356 13 1 0 -1.888608 0.855398 0.880029 14 6 0 -0.173233 1.345579 -0.374880 15 1 0 0.064449 1.206018 -1.435740 16 1 0 -0.385536 2.412223 -0.235181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6958025 4.5485770 2.6365811 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8518666189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997703 0.002899 -0.001194 0.067668 Ang= 7.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637496011 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000045456 -0.000054907 -0.000203691 2 6 -0.001679857 0.004958551 0.000348131 3 6 0.002211611 -0.004120248 -0.000937852 4 1 -0.000288875 0.000166026 0.000292413 5 1 -0.000014989 -0.000209833 0.001194362 6 6 0.000774307 0.002269926 -0.000159984 7 1 0.000730515 0.000454065 0.000227127 8 6 -0.000671515 -0.000114977 0.001093207 9 1 -0.000396228 0.000479536 0.001707911 10 1 -0.000121030 -0.001571827 -0.000589322 11 6 0.001558210 -0.003499951 -0.000234061 12 1 0.000355610 0.000194715 0.001737147 13 1 -0.000938732 -0.001910295 -0.001013739 14 6 -0.001457171 0.003026668 -0.000089565 15 1 -0.002245635 -0.000978808 -0.001211808 16 1 0.002138324 0.000911361 -0.002160277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004958551 RMS 0.001572288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002823786 RMS 0.000879636 Search for a saddle point. Step number 84 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 66 75 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00077 0.00421 0.01052 0.01337 0.02062 Eigenvalues --- 0.03188 0.03325 0.04226 0.04686 0.04878 Eigenvalues --- 0.05195 0.05799 0.06317 0.07713 0.08267 Eigenvalues --- 0.08452 0.08903 0.09603 0.10086 0.11119 Eigenvalues --- 0.12317 0.15533 0.15995 0.18763 0.19697 Eigenvalues --- 0.22037 0.24443 0.25527 0.26591 0.36015 Eigenvalues --- 0.36021 0.36183 0.36207 0.36248 0.36295 Eigenvalues --- 0.37224 0.37243 0.37293 0.37314 0.38173 Eigenvalues --- 0.41181 0.504781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D14 D10 D8 D13 1 0.24218 0.23894 0.23591 0.23423 0.23266 D12 D7 D15 D9 D40 1 0.22816 0.22795 0.22491 0.22021 -0.20105 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00308 0.00055 0.00012 0.00077 2 R2 0.05747 0.00165 -0.00476 0.00421 3 R3 -0.00091 -0.00074 0.00006 0.01052 4 R4 -0.00112 0.00123 -0.00132 0.01337 5 R5 -0.18643 0.00691 -0.00057 0.02062 6 R6 -0.03218 -0.00088 -0.00058 0.03188 7 R7 -0.00315 0.00051 0.00033 0.03325 8 R8 0.04592 0.00135 -0.00115 0.04226 9 R9 -0.00116 0.00035 -0.00113 0.04686 10 R10 -0.00080 0.00037 -0.00063 0.04878 11 R11 -0.20910 -0.00327 0.00157 0.05195 12 R12 0.00319 -0.00011 0.00134 0.05799 13 R13 0.00323 0.00024 -0.00200 0.06317 14 R14 -0.01740 -0.01707 0.00062 0.07713 15 R15 0.00319 0.00104 0.00123 0.08267 16 R16 0.00324 0.00034 -0.00029 0.08452 17 A1 -0.07844 -0.00458 -0.00079 0.08903 18 A2 -0.04198 -0.01328 -0.00085 0.09603 19 A3 0.03877 0.01581 0.00125 0.10086 20 A4 -0.04724 -0.00558 0.00025 0.11119 21 A5 0.13471 0.00514 -0.00024 0.12317 22 A6 -0.00896 0.00108 -0.00108 0.15533 23 A7 -0.00119 -0.01540 0.00010 0.15995 24 A8 0.00898 -0.01017 -0.00158 0.18763 25 A9 -0.00776 0.02416 -0.00014 0.19697 26 A10 0.01339 -0.00856 -0.00215 0.22037 27 A11 -0.01829 0.01372 0.00250 0.24443 28 A12 0.00437 -0.00446 -0.00193 0.25527 29 A13 -0.03206 -0.00265 0.00137 0.26591 30 A14 -0.05715 0.00191 -0.00025 0.36015 31 A15 0.00765 -0.00647 0.00000 0.36021 32 A16 -0.05007 -0.00008 -0.00039 0.36183 33 A17 0.01095 0.00364 -0.00004 0.36207 34 A18 0.12554 0.00398 -0.00012 0.36248 35 A19 0.11122 0.00971 -0.00030 0.36295 36 A20 0.02572 -0.00019 0.00024 0.37224 37 A21 0.00398 -0.00143 0.00025 0.37243 38 A22 -0.06336 0.00102 0.00028 0.37293 39 A23 -0.05207 0.00124 0.00066 0.37314 40 A24 -0.02828 -0.01044 0.00082 0.38173 41 A25 0.00995 -0.01236 0.00116 0.41181 42 A26 0.16159 0.00172 -0.00206 0.50478 43 A27 -0.01821 0.01223 0.000001000.00000 44 A28 0.04923 -0.00203 0.000001000.00000 45 A29 0.01197 0.00064 0.000001000.00000 46 A30 -0.21125 -0.00015 0.000001000.00000 47 D1 -0.27143 -0.17105 0.000001000.00000 48 D2 -0.27251 -0.14396 0.000001000.00000 49 D3 -0.14793 -0.15475 0.000001000.00000 50 D4 -0.14902 -0.12766 0.000001000.00000 51 D5 -0.13182 -0.15777 0.000001000.00000 52 D6 -0.13290 -0.13068 0.000001000.00000 53 D7 0.15658 0.22795 0.000001000.00000 54 D8 0.15482 0.23423 0.000001000.00000 55 D9 0.13934 0.22021 0.000001000.00000 56 D10 0.17763 0.23591 0.000001000.00000 57 D11 0.17586 0.24218 0.000001000.00000 58 D12 0.16038 0.22816 0.000001000.00000 59 D13 0.19030 0.23266 0.000001000.00000 60 D14 0.18854 0.23894 0.000001000.00000 61 D15 0.17306 0.22491 0.000001000.00000 62 D16 0.04458 0.00293 0.000001000.00000 63 D17 0.03712 0.01288 0.000001000.00000 64 D18 0.04532 -0.02498 0.000001000.00000 65 D19 0.03785 -0.01504 0.000001000.00000 66 D20 0.01752 0.06200 0.000001000.00000 67 D21 0.14034 0.06254 0.000001000.00000 68 D22 0.01671 0.06052 0.000001000.00000 69 D23 0.01068 0.07150 0.000001000.00000 70 D24 0.13350 0.07204 0.000001000.00000 71 D25 0.00987 0.07002 0.000001000.00000 72 D26 0.04029 0.04505 0.000001000.00000 73 D27 -0.11567 0.05299 0.000001000.00000 74 D28 0.05017 0.04545 0.000001000.00000 75 D29 0.01241 0.03970 0.000001000.00000 76 D30 -0.14355 0.04764 0.000001000.00000 77 D31 0.02228 0.04009 0.000001000.00000 78 D32 0.03685 0.04434 0.000001000.00000 79 D33 -0.11911 0.05228 0.000001000.00000 80 D34 0.04672 0.04473 0.000001000.00000 81 D35 -0.12389 -0.18153 0.000001000.00000 82 D36 0.10461 -0.18755 0.000001000.00000 83 D37 -0.11654 -0.18862 0.000001000.00000 84 D38 -0.23206 -0.19396 0.000001000.00000 85 D39 -0.00356 -0.19998 0.000001000.00000 86 D40 -0.22471 -0.20105 0.000001000.00000 87 D41 -0.10803 -0.18985 0.000001000.00000 88 D42 0.12048 -0.19588 0.000001000.00000 89 D43 -0.10067 -0.19694 0.000001000.00000 RFO step: Lambda0=7.905813162D-04 Lambda=-3.44514220D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.11848661 RMS(Int)= 0.17194089 Iteration 2 RMS(Cart)= 0.10370859 RMS(Int)= 0.07348772 Iteration 3 RMS(Cart)= 0.06586177 RMS(Int)= 0.01067717 Iteration 4 RMS(Cart)= 0.00342822 RMS(Int)= 0.01016677 Iteration 5 RMS(Cart)= 0.00000793 RMS(Int)= 0.01016677 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01016677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 -0.00019 0.00000 -0.00144 -0.00144 2.05546 R2 2.85335 0.00119 0.00000 -0.00410 -0.00330 2.85005 R3 2.08052 -0.00038 0.00000 0.00172 0.00172 2.08224 R4 2.07139 0.00010 0.00000 -0.00287 -0.00287 2.06852 R5 2.95345 0.00182 0.00000 -0.01730 -0.02660 2.92685 R6 2.53247 -0.00189 0.00000 -0.00036 0.00577 2.53823 R7 2.05591 0.00013 0.00000 -0.00094 -0.00094 2.05496 R8 2.85792 0.00049 0.00000 -0.00687 -0.00191 2.85602 R9 2.07069 -0.00031 0.00000 -0.00061 -0.00061 2.07009 R10 2.08214 0.00004 0.00000 -0.00079 -0.00079 2.08135 R11 2.91366 0.00116 0.00000 0.01020 0.01512 2.92878 R12 2.07135 -0.00010 0.00000 0.00041 0.00041 2.07176 R13 2.07204 0.00047 0.00000 -0.00034 -0.00034 2.07170 R14 2.91767 -0.00282 0.00000 0.04201 0.03552 2.95319 R15 2.07129 0.00048 0.00000 -0.00215 -0.00215 2.06915 R16 2.07209 0.00024 0.00000 -0.00045 -0.00045 2.07164 A1 1.88025 -0.00034 0.00000 0.01234 0.02167 1.90192 A2 1.94007 0.00025 0.00000 0.03006 0.04160 1.98166 A3 1.99606 -0.00115 0.00000 -0.04213 -0.07914 1.91691 A4 1.83312 -0.00005 0.00000 0.01533 0.01023 1.84335 A5 1.88710 -0.00016 0.00000 -0.01132 -0.00788 1.87922 A6 1.91879 0.00147 0.00000 -0.00031 0.01767 1.93646 A7 2.07707 -0.00061 0.00000 0.03385 0.04073 2.11780 A8 2.11983 -0.00049 0.00000 0.02159 0.02823 2.14807 A9 2.08472 0.00113 0.00000 -0.05140 -0.06769 2.01703 A10 2.12615 -0.00058 0.00000 0.01543 0.02144 2.14760 A11 2.06576 -0.00007 0.00000 -0.02672 -0.03947 2.02630 A12 2.08846 0.00063 0.00000 0.01013 0.01642 2.10488 A13 1.96319 -0.00036 0.00000 0.00127 0.00691 1.97010 A14 1.92516 -0.00047 0.00000 -0.00607 -0.00828 1.91688 A15 1.85634 0.00099 0.00000 0.03447 0.02872 1.88506 A16 1.86107 0.00009 0.00000 -0.00303 -0.00395 1.85712 A17 1.94835 0.00024 0.00000 -0.01463 -0.01051 1.93784 A18 1.91020 -0.00053 0.00000 -0.01309 -0.01439 1.89581 A19 1.93639 -0.00055 0.00000 -0.03593 -0.02346 1.91293 A20 1.87715 0.00038 0.00000 0.00685 0.02530 1.90245 A21 1.95880 0.00145 0.00000 0.01853 -0.03201 1.92679 A22 1.84918 0.00067 0.00000 -0.00158 -0.00931 1.83987 A23 1.91476 -0.00100 0.00000 -0.00877 0.00590 1.92067 A24 1.92410 -0.00098 0.00000 0.02047 0.03487 1.95897 A25 1.92361 -0.00012 0.00000 0.04624 0.01204 1.93565 A26 1.85747 0.00051 0.00000 0.00159 0.01360 1.87106 A27 1.97027 0.00008 0.00000 -0.04436 -0.03609 1.93419 A28 1.89728 -0.00043 0.00000 0.00670 0.01127 1.90855 A29 1.94657 -0.00010 0.00000 -0.01071 0.00445 1.95102 A30 1.86414 0.00008 0.00000 0.00114 -0.00424 1.85990 D1 1.66441 0.00004 0.00000 0.41852 0.42259 2.08700 D2 -1.41804 -0.00042 0.00000 0.34126 0.33865 -1.07939 D3 -0.33508 0.00016 0.00000 0.37726 0.37298 0.03791 D4 2.86566 -0.00030 0.00000 0.30001 0.28904 -3.12849 D5 -2.52056 -0.00113 0.00000 0.38623 0.37905 -2.14151 D6 0.68018 -0.00159 0.00000 0.30897 0.29511 0.97528 D7 1.88120 0.00093 0.00000 -0.58989 -0.59189 1.28931 D8 -2.38702 0.00165 0.00000 -0.60698 -0.60140 -2.98841 D9 -0.26782 0.00159 0.00000 -0.56538 -0.56125 -0.82908 D10 -2.30758 -0.00035 0.00000 -0.60921 -0.61755 -2.92514 D11 -0.29262 0.00038 0.00000 -0.62630 -0.62706 -0.91968 D12 1.82657 0.00031 0.00000 -0.58470 -0.58692 1.23966 D13 -0.31544 0.00028 0.00000 -0.59738 -0.60048 -0.91592 D14 1.69952 0.00100 0.00000 -0.61447 -0.60998 1.08954 D15 -2.46447 0.00093 0.00000 -0.57287 -0.56984 -3.03431 D16 0.03177 -0.00026 0.00000 -0.01508 -0.01704 0.01473 D17 3.09265 -0.00053 0.00000 -0.03132 -0.03675 3.05590 D18 3.11273 0.00021 0.00000 0.06447 0.06887 -3.10158 D19 -0.10958 -0.00007 0.00000 0.04823 0.04917 -0.06041 D20 -2.93582 0.00031 0.00000 -0.13624 -0.13372 -3.06954 D21 1.27204 0.00074 0.00000 -0.12912 -0.12758 1.14445 D22 -0.79779 0.00106 0.00000 -0.13028 -0.12253 -0.92032 D23 0.12685 -0.00002 0.00000 -0.15181 -0.15259 -0.02574 D24 -1.94848 0.00042 0.00000 -0.14470 -0.14645 -2.09493 D25 2.26488 0.00073 0.00000 -0.14586 -0.14139 2.12348 D26 1.14407 -0.00137 0.00000 -0.16929 -0.17807 0.96600 D27 -0.91020 -0.00109 0.00000 -0.20249 -0.20622 -1.11642 D28 -2.94964 -0.00154 0.00000 -0.18073 -0.18989 -3.13953 D29 -2.99174 -0.00101 0.00000 -0.15372 -0.15672 3.13472 D30 1.23717 -0.00073 0.00000 -0.18693 -0.18488 1.05230 D31 -0.80227 -0.00118 0.00000 -0.16517 -0.16855 -0.97081 D32 -0.93556 -0.00109 0.00000 -0.17468 -0.17663 -1.11220 D33 -2.98983 -0.00081 0.00000 -0.20789 -0.20479 3.08856 D34 1.25391 -0.00126 0.00000 -0.18612 -0.18846 1.06545 D35 -0.60669 0.00046 0.00000 0.50388 0.49848 -0.10820 D36 1.42283 0.00075 0.00000 0.53554 0.52874 1.95157 D37 -2.80957 0.00052 0.00000 0.53480 0.53327 -2.27630 D38 -2.76783 0.00088 0.00000 0.54359 0.54583 -2.22200 D39 -0.73831 0.00117 0.00000 0.57525 0.57608 -0.16223 D40 1.31247 0.00094 0.00000 0.57452 0.58062 1.89309 D41 1.48537 0.00122 0.00000 0.53876 0.53272 2.01809 D42 -2.76829 0.00152 0.00000 0.57042 0.56297 -2.20532 D43 -0.71751 0.00129 0.00000 0.56969 0.56750 -0.15001 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 1.127368 0.001800 NO RMS Displacement 0.271338 0.001200 NO Predicted change in Energy= 1.623820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.041332 1.265888 1.528752 2 6 0 -0.284391 1.323328 -0.719537 3 6 0 -0.043503 0.673934 0.620191 4 1 0 0.556043 1.083025 -1.390399 5 1 0 -0.322644 2.416364 -0.675006 6 6 0 0.026628 -0.667370 0.609992 7 1 0 0.160115 -1.261100 1.511209 8 6 0 -0.225569 -1.336213 -0.721622 9 1 0 -0.226734 -2.429660 -0.655543 10 1 0 0.572868 -1.068329 -1.431428 11 6 0 -1.573936 0.749570 -1.357286 12 1 0 -2.451671 1.154352 -0.839925 13 1 0 -1.652346 1.109802 -2.389735 14 6 0 -1.575177 -0.810947 -1.273587 15 1 0 -2.357431 -1.136478 -0.580035 16 1 0 -1.805278 -1.270155 -2.242081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.272488 0.000000 3 C 1.087700 1.508181 0.000000 4 H 2.969817 1.101876 2.137589 0.000000 5 H 2.512493 1.094612 2.188953 1.749763 0.000000 6 C 2.140520 2.413971 1.343175 2.710301 3.358962 7 H 2.529839 3.442830 2.140030 3.751134 4.305384 8 C 3.450558 2.660192 2.423695 2.628858 3.754122 9 H 4.301173 3.753976 3.360560 3.673107 4.847012 10 H 3.807068 2.638504 2.761255 2.151811 3.676575 11 C 3.347371 1.548822 2.501672 2.156178 2.193044 12 H 3.440660 2.177188 2.856924 3.058505 2.480449 13 H 4.271703 2.169436 3.440641 2.424123 2.532885 14 C 3.844405 2.555040 2.852593 2.853573 3.513215 15 H 3.996550 3.219876 3.173704 3.751162 4.095371 16 H 4.905167 3.370072 3.882773 3.440735 4.271340 6 7 8 9 10 6 C 0.000000 7 H 1.087440 0.000000 8 C 1.511340 2.267141 0.000000 9 H 2.184362 2.491987 1.095443 0.000000 10 H 2.150939 2.977689 1.101403 1.759143 0.000000 11 C 2.905117 3.908707 2.563719 3.523479 2.814075 12 H 3.400426 4.264231 3.342520 4.222498 3.799740 13 H 3.869839 4.911573 3.286530 4.191370 3.257942 14 C 2.476744 3.311942 1.549842 2.195566 2.169160 15 H 2.705542 3.275189 2.145874 2.493570 3.052239 16 H 3.442898 4.236748 2.193545 2.520586 2.520609 11 12 13 14 15 11 C 0.000000 12 H 1.096326 0.000000 13 H 1.096296 1.744366 0.000000 14 C 1.562761 2.195155 2.222840 0.000000 15 H 2.185214 2.307451 2.969500 1.094946 0.000000 16 H 2.217130 2.874387 2.389432 1.096266 1.756456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.351345 -1.989450 -0.734423 2 6 0 -0.466608 -1.249525 0.410898 3 6 0 0.889356 -1.137928 -0.239885 4 1 0 -0.368715 -1.020689 1.484295 5 1 0 -0.893502 -2.256274 0.361976 6 6 0 1.458300 0.077748 -0.189378 7 1 0 2.416771 0.303572 -0.650749 8 6 0 0.628479 1.174671 0.436967 9 1 0 1.112066 2.156281 0.386177 10 1 0 0.471349 0.960251 1.505809 11 6 0 -1.432707 -0.207758 -0.205724 12 1 0 -1.727520 -0.529589 -1.211428 13 1 0 -2.360167 -0.191298 0.378581 14 6 0 -0.749899 1.196412 -0.271278 15 1 0 -0.572081 1.464897 -1.317797 16 1 0 -1.391080 1.980584 0.147961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7399484 4.5537826 2.7222728 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.8320307806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.85D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977253 0.000675 -0.002070 -0.212065 Ang= 24.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.635600572 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001150585 0.000020863 -0.000447099 2 6 -0.001185095 0.005991886 0.000606670 3 6 0.003398667 -0.005834365 -0.001773277 4 1 -0.000484290 0.001427506 0.000627493 5 1 -0.001649413 0.000470471 0.002426769 6 6 -0.001917417 0.004625753 -0.000929715 7 1 0.001083670 0.000198028 0.000123684 8 6 -0.000237005 -0.003105771 0.001301448 9 1 -0.001016264 0.000272823 0.001448845 10 1 0.000076884 -0.001983420 0.000036916 11 6 -0.000501334 -0.003161071 -0.000967961 12 1 0.000933945 -0.000472554 0.001424715 13 1 0.001167755 -0.002761690 -0.001729206 14 6 -0.000918715 0.003524746 -0.000425211 15 1 -0.001161727 -0.000367819 -0.000666264 16 1 0.001259753 0.001154613 -0.001057806 ------------------------------------------------------------------- Cartesian Forces: Max 0.005991886 RMS 0.001993979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003569297 RMS 0.001233452 Search for a saddle point. Step number 85 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 76 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00129 0.00665 0.01008 0.01358 0.02103 Eigenvalues --- 0.03218 0.03395 0.04294 0.04743 0.04884 Eigenvalues --- 0.05316 0.06049 0.06526 0.07652 0.08229 Eigenvalues --- 0.08354 0.08961 0.09170 0.10012 0.11056 Eigenvalues --- 0.12016 0.15484 0.16027 0.18542 0.19883 Eigenvalues --- 0.21966 0.24202 0.25071 0.26552 0.36015 Eigenvalues --- 0.36021 0.36185 0.36207 0.36249 0.36294 Eigenvalues --- 0.37219 0.37243 0.37287 0.37302 0.37461 Eigenvalues --- 0.41088 0.504021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D10 D39 D38 D11 1 0.23986 -0.23800 0.23768 0.23224 -0.23167 D13 D43 D42 D7 D14 1 -0.22530 0.22453 0.22234 -0.22189 -0.21896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00257 -0.00027 -0.00190 0.00129 2 R2 0.07766 -0.00204 -0.00628 0.00665 3 R3 0.00279 0.00013 -0.00021 0.01008 4 R4 0.00112 -0.00033 0.00155 0.01358 5 R5 -0.28701 -0.01251 -0.00135 0.02103 6 R6 -0.04497 0.00306 0.00017 0.03218 7 R7 -0.00265 -0.00034 0.00249 0.03395 8 R8 0.07265 -0.00110 0.00036 0.04294 9 R9 0.00138 0.00011 -0.00065 0.04743 10 R10 0.00265 -0.00051 0.00064 0.04884 11 R11 -0.30857 0.00652 -0.00280 0.05316 12 R12 0.00815 -0.00015 -0.00076 0.06049 13 R13 0.00814 -0.00007 0.00575 0.06526 14 R14 -0.02558 0.00983 0.00039 0.07652 15 R15 0.00772 -0.00034 -0.00171 0.08229 16 R16 0.00813 -0.00066 0.00017 0.08354 17 A1 -0.11334 0.00488 -0.00105 0.08961 18 A2 -0.04762 0.01940 -0.00031 0.09170 19 A3 0.05351 -0.03776 0.00029 0.10012 20 A4 -0.07252 0.00755 -0.00074 0.11056 21 A5 0.20640 -0.00151 0.00146 0.12016 22 A6 -0.01873 0.00856 -0.00109 0.15484 23 A7 0.00553 0.01267 0.00006 0.16027 24 A8 0.02268 0.00873 -0.00116 0.18542 25 A9 -0.02822 -0.02234 0.00115 0.19883 26 A10 0.02315 0.00489 -0.00370 0.21966 27 A11 -0.02940 -0.00788 0.00189 0.24202 28 A12 0.00515 0.00446 -0.00074 0.25071 29 A13 -0.04399 0.00775 0.00159 0.26552 30 A14 -0.09456 -0.00836 -0.00035 0.36015 31 A15 0.02210 0.01162 -0.00008 0.36021 32 A16 -0.07656 -0.00171 -0.00114 0.36185 33 A17 0.00543 -0.00495 -0.00041 0.36207 34 A18 0.19570 -0.00532 0.00047 0.36249 35 A19 0.16561 -0.01433 -0.00034 0.36294 36 A20 0.03375 0.01578 0.00010 0.37219 37 A21 0.01393 -0.02119 0.00038 0.37243 38 A22 -0.09801 0.00454 0.00069 0.37287 39 A23 -0.08127 -0.00573 0.00049 0.37302 40 A24 -0.03170 0.02163 0.00024 0.37461 41 A25 0.02205 0.00087 0.00082 0.41088 42 A26 0.18553 0.00548 -0.00212 0.50402 43 A27 0.03025 -0.01258 0.000001000.00000 44 A28 -0.00648 -0.00293 0.000001000.00000 45 A29 -0.02666 0.01108 0.000001000.00000 46 A30 -0.20458 -0.00216 0.000001000.00000 47 D1 -0.27781 0.12459 0.000001000.00000 48 D2 -0.27768 0.08342 0.000001000.00000 49 D3 -0.08205 0.09999 0.000001000.00000 50 D4 -0.08192 0.05882 0.000001000.00000 51 D5 -0.06381 0.10381 0.000001000.00000 52 D6 -0.06367 0.06264 0.000001000.00000 53 D7 0.06821 -0.22189 0.000001000.00000 54 D8 0.06016 -0.21555 0.000001000.00000 55 D9 0.05241 -0.19175 0.000001000.00000 56 D10 0.08246 -0.23800 0.000001000.00000 57 D11 0.07441 -0.23167 0.000001000.00000 58 D12 0.06667 -0.20786 0.000001000.00000 59 D13 0.10393 -0.22530 0.000001000.00000 60 D14 0.09588 -0.21896 0.000001000.00000 61 D15 0.08814 -0.19516 0.000001000.00000 62 D16 0.03270 -0.01244 0.000001000.00000 63 D17 0.02024 0.00440 0.000001000.00000 64 D18 0.03285 0.02947 0.000001000.00000 65 D19 0.02039 0.04631 0.000001000.00000 66 D20 0.01798 -0.04471 0.000001000.00000 67 D21 0.20660 -0.04186 0.000001000.00000 68 D22 0.01152 -0.03754 0.000001000.00000 69 D23 0.00702 -0.02826 0.000001000.00000 70 D24 0.19564 -0.02541 0.000001000.00000 71 D25 0.00056 -0.02110 0.000001000.00000 72 D26 0.04057 -0.09976 0.000001000.00000 73 D27 -0.07765 -0.10006 0.000001000.00000 74 D28 0.04416 -0.09396 0.000001000.00000 75 D29 0.00406 -0.08530 0.000001000.00000 76 D30 -0.11417 -0.08560 0.000001000.00000 77 D31 0.00765 -0.07950 0.000001000.00000 78 D32 0.03155 -0.09338 0.000001000.00000 79 D33 -0.08667 -0.09368 0.000001000.00000 80 D34 0.03514 -0.08758 0.000001000.00000 81 D35 -0.06191 0.19680 0.000001000.00000 82 D36 0.17509 0.20223 0.000001000.00000 83 D37 -0.09816 0.20442 0.000001000.00000 84 D38 -0.22473 0.23224 0.000001000.00000 85 D39 0.01227 0.23768 0.000001000.00000 86 D40 -0.26098 0.23986 0.000001000.00000 87 D41 -0.03063 0.21691 0.000001000.00000 88 D42 0.20637 0.22234 0.000001000.00000 89 D43 -0.06687 0.22453 0.000001000.00000 RFO step: Lambda0=2.651117713D-03 Lambda=-4.68429927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10858185 RMS(Int)= 0.05540104 Iteration 2 RMS(Cart)= 0.04980893 RMS(Int)= 0.00370337 Iteration 3 RMS(Cart)= 0.00203691 RMS(Int)= 0.00315970 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00315970 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00315970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05546 -0.00027 0.00000 -0.00016 -0.00016 2.05530 R2 2.85005 0.00039 0.00000 -0.00209 -0.00160 2.84845 R3 2.08224 -0.00106 0.00000 -0.00162 -0.00162 2.08062 R4 2.06852 0.00063 0.00000 0.00159 0.00159 2.07011 R5 2.92685 0.00160 0.00000 -0.01133 -0.01112 2.91573 R6 2.53823 -0.00207 0.00000 -0.00232 -0.00016 2.53807 R7 2.05496 0.00013 0.00000 0.00040 0.00040 2.05537 R8 2.85602 0.00045 0.00000 -0.00941 -0.00792 2.84810 R9 2.07009 -0.00018 0.00000 0.00075 0.00075 2.07083 R10 2.08135 -0.00045 0.00000 -0.00063 -0.00063 2.08072 R11 2.92878 0.00124 0.00000 0.00863 0.00697 2.93574 R12 2.07176 -0.00025 0.00000 -0.00066 -0.00066 2.07110 R13 2.07170 0.00064 0.00000 0.00106 0.00106 2.07276 R14 2.95319 -0.00238 0.00000 0.00230 -0.00003 2.95316 R15 2.06915 0.00052 0.00000 0.00157 0.00157 2.07071 R16 2.07164 0.00019 0.00000 -0.00079 -0.00079 2.07086 A1 1.90192 -0.00063 0.00000 0.00260 0.00272 1.90464 A2 1.98166 0.00050 0.00000 0.01129 0.01371 1.99537 A3 1.91691 -0.00127 0.00000 -0.03939 -0.04454 1.87238 A4 1.84335 0.00025 0.00000 0.01658 0.01579 1.85914 A5 1.87922 -0.00061 0.00000 0.00220 0.00194 1.88117 A6 1.93646 0.00173 0.00000 0.00879 0.01162 1.94808 A7 2.11780 -0.00111 0.00000 -0.00533 -0.00433 2.11347 A8 2.14807 -0.00096 0.00000 -0.00737 -0.00648 2.14159 A9 2.01703 0.00204 0.00000 0.01102 0.00650 2.02354 A10 2.14760 -0.00117 0.00000 -0.01434 -0.01382 2.13377 A11 2.02630 0.00149 0.00000 0.02377 0.02073 2.04703 A12 2.10488 -0.00035 0.00000 -0.00386 -0.00319 2.10170 A13 1.97010 0.00063 0.00000 0.00535 0.00741 1.97750 A14 1.91688 -0.00049 0.00000 -0.01848 -0.01555 1.90132 A15 1.88506 -0.00065 0.00000 0.04283 0.03438 1.91943 A16 1.85712 -0.00019 0.00000 -0.00744 -0.00873 1.84839 A17 1.93784 0.00070 0.00000 -0.01462 -0.01032 1.92752 A18 1.89581 -0.00002 0.00000 -0.00980 -0.00963 1.88617 A19 1.91293 -0.00081 0.00000 -0.04298 -0.03901 1.87392 A20 1.90245 -0.00018 0.00000 0.02531 0.02894 1.93139 A21 1.92679 0.00224 0.00000 0.01146 -0.00236 1.92443 A22 1.83987 0.00157 0.00000 0.02243 0.02094 1.86081 A23 1.92067 -0.00197 0.00000 -0.02924 -0.02719 1.89348 A24 1.95897 -0.00092 0.00000 0.01200 0.01658 1.97555 A25 1.93565 0.00094 0.00000 0.03352 0.01811 1.95376 A26 1.87106 0.00020 0.00000 0.01004 0.01397 1.88504 A27 1.93419 -0.00029 0.00000 -0.03430 -0.02869 1.90550 A28 1.90855 -0.00149 0.00000 -0.01544 -0.01105 1.89750 A29 1.95102 0.00023 0.00000 0.00425 0.00873 1.95975 A30 1.85990 0.00035 0.00000 0.00083 -0.00153 1.85837 D1 2.08700 -0.00041 0.00000 0.05895 0.05990 2.14691 D2 -1.07939 -0.00172 0.00000 -0.01462 -0.01548 -1.09487 D3 0.03791 -0.00060 0.00000 0.02955 0.02943 0.06734 D4 -3.12849 -0.00192 0.00000 -0.04402 -0.04595 3.10875 D5 -2.14151 -0.00225 0.00000 0.04037 0.03879 -2.10271 D6 0.97528 -0.00357 0.00000 -0.03320 -0.03659 0.93869 D7 1.28931 0.00143 0.00000 -0.25562 -0.25475 1.03456 D8 -2.98841 0.00276 0.00000 -0.23829 -0.23586 3.05891 D9 -0.82908 0.00297 0.00000 -0.19850 -0.19603 -1.02511 D10 -2.92514 -0.00040 0.00000 -0.27322 -0.27452 3.08353 D11 -0.91968 0.00093 0.00000 -0.25589 -0.25563 -1.17531 D12 1.23966 0.00114 0.00000 -0.21611 -0.21580 1.02386 D13 -0.91592 0.00047 0.00000 -0.24747 -0.24805 -1.16396 D14 1.08954 0.00180 0.00000 -0.23015 -0.22916 0.86038 D15 -3.03431 0.00201 0.00000 -0.19036 -0.18933 3.05955 D16 0.01473 -0.00037 0.00000 -0.03356 -0.03278 -0.01804 D17 3.05590 -0.00073 0.00000 0.02950 0.02790 3.08380 D18 -3.10158 0.00097 0.00000 0.04139 0.04391 -3.05768 D19 -0.06041 0.00061 0.00000 0.10445 0.10458 0.04416 D20 -3.06954 0.00093 0.00000 -0.00350 -0.00048 -3.07002 D21 1.14445 0.00109 0.00000 0.01496 0.01627 1.16072 D22 -0.92032 0.00177 0.00000 0.01213 0.01683 -0.90349 D23 -0.02574 0.00052 0.00000 0.05721 0.05833 0.03259 D24 -2.09493 0.00068 0.00000 0.07566 0.07507 -2.01985 D25 2.12348 0.00136 0.00000 0.07283 0.07564 2.19912 D26 0.96600 -0.00253 0.00000 -0.24999 -0.24973 0.71627 D27 -1.11642 -0.00137 0.00000 -0.25650 -0.25562 -1.37205 D28 -3.13953 -0.00175 0.00000 -0.24509 -0.24646 2.89719 D29 3.13472 -0.00172 0.00000 -0.22345 -0.22321 2.91151 D30 1.05230 -0.00057 0.00000 -0.22995 -0.22911 0.82319 D31 -0.97081 -0.00095 0.00000 -0.21855 -0.21995 -1.19076 D32 -1.11220 -0.00156 0.00000 -0.24669 -0.24506 -1.35726 D33 3.08856 -0.00041 0.00000 -0.25320 -0.25096 2.83761 D34 1.06545 -0.00079 0.00000 -0.24179 -0.24180 0.82366 D35 -0.10820 0.00007 0.00000 0.31378 0.31459 0.20638 D36 1.95157 -0.00004 0.00000 0.33668 0.33580 2.28737 D37 -2.27630 -0.00042 0.00000 0.33045 0.33211 -1.94419 D38 -2.22200 0.00092 0.00000 0.37917 0.38078 -1.84122 D39 -0.16223 0.00080 0.00000 0.40207 0.40199 0.23977 D40 1.89309 0.00043 0.00000 0.39584 0.39831 2.29140 D41 2.01809 0.00080 0.00000 0.36270 0.36234 2.38042 D42 -2.20532 0.00068 0.00000 0.38560 0.38355 -1.82177 D43 -0.15001 0.00031 0.00000 0.37937 0.37987 0.22986 Item Value Threshold Converged? Maximum Force 0.003569 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.572337 0.001800 NO RMS Displacement 0.151329 0.001200 NO Predicted change in Energy= 8.804116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.117449 1.331912 1.466284 2 6 0 -0.266994 1.329040 -0.769879 3 6 0 0.006133 0.713392 0.578618 4 1 0 0.519664 1.017852 -1.474557 5 1 0 -0.272503 2.424477 -0.773059 6 6 0 -0.018519 -0.628574 0.627658 7 1 0 0.088339 -1.177418 1.560579 8 6 0 -0.254979 -1.363047 -0.667000 9 1 0 -0.333428 -2.448826 -0.541345 10 1 0 0.605466 -1.197858 -1.333861 11 6 0 -1.606352 0.752411 -1.274140 12 1 0 -2.373775 1.014970 -0.537058 13 1 0 -1.901731 1.227852 -2.217431 14 6 0 -1.523263 -0.805199 -1.369647 15 1 0 -2.401360 -1.235194 -0.874903 16 1 0 -1.545840 -1.159781 -2.406300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.268971 0.000000 3 C 1.087616 1.507337 0.000000 4 H 2.984787 1.101017 2.138209 0.000000 5 H 2.521987 1.095455 2.198290 1.760176 0.000000 6 C 2.136653 2.418078 1.343088 2.723906 3.368625 7 H 2.511270 3.440876 2.132175 3.770584 4.306938 8 C 3.457225 2.694078 2.435435 2.630760 3.789048 9 H 4.304399 3.785355 3.371831 3.690055 4.879189 10 H 3.805090 2.732119 2.769414 2.221830 3.769169 11 C 3.288957 1.542939 2.456490 2.151875 2.196825 12 H 3.212481 2.142749 2.645684 3.041529 2.541210 13 H 4.202104 2.185867 3.423815 2.541479 2.484453 14 C 3.911737 2.548119 2.905324 2.740086 3.514416 15 H 4.291339 3.337940 3.421364 3.737402 4.235043 16 H 4.896119 3.241536 3.850602 3.142696 4.139537 6 7 8 9 10 6 C 0.000000 7 H 1.087654 0.000000 8 C 1.507151 2.261512 0.000000 9 H 2.186105 2.492479 1.095838 0.000000 10 H 2.135649 2.940344 1.101070 1.753432 0.000000 11 C 2.836400 3.825160 2.582632 3.522108 2.949450 12 H 3.099199 3.907512 3.187656 4.020065 3.795706 13 H 3.884242 4.900925 3.439242 4.334375 3.598723 14 C 2.506926 3.364823 1.553529 2.191644 2.164936 15 H 2.881598 3.483319 2.160213 2.420848 3.041880 16 H 3.437992 4.290336 2.175501 2.570922 2.404099 11 12 13 14 15 11 C 0.000000 12 H 1.095977 0.000000 13 H 1.096856 1.758351 0.000000 14 C 1.562745 2.174763 2.235011 0.000000 15 H 2.177613 2.275552 2.849317 1.095775 0.000000 16 H 2.223045 2.984810 2.421389 1.095850 1.755785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.288533 0.838193 -0.637589 2 6 0 1.095963 -0.757150 0.449096 3 6 0 1.334180 0.593108 -0.177098 4 1 0 0.803277 -0.620147 1.501619 5 1 0 1.972650 -1.413984 0.452519 6 6 0 0.269881 1.410374 -0.233932 7 1 0 0.305849 2.376535 -0.732159 8 6 0 -1.014480 0.915985 0.380479 9 1 0 -1.856673 1.601902 0.235257 10 1 0 -0.879622 0.830154 1.469883 11 6 0 -0.094505 -1.401945 -0.290963 12 1 0 0.181360 -1.480009 -1.348777 13 1 0 -0.263357 -2.425422 0.065515 14 6 0 -1.360460 -0.493087 -0.174737 15 1 0 -1.795335 -0.366566 -1.172534 16 1 0 -2.140162 -0.944370 0.449199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7029162 4.5910213 2.7137589 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.8171497505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.783602 0.002034 0.001518 -0.621259 Ang= 76.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.635640504 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001515623 -0.000102802 -0.000279040 2 6 0.001572800 0.002230531 -0.000879851 3 6 -0.000266627 -0.005722673 -0.000698521 4 1 0.000937452 0.003276066 -0.000752123 5 1 -0.000985335 -0.000408939 0.003148043 6 6 0.001615217 0.003781504 0.002649939 7 1 0.001271144 -0.000096497 0.000033077 8 6 -0.000559812 -0.000477701 -0.001086914 9 1 -0.000788889 0.000851142 0.001897423 10 1 0.000148907 -0.001097067 0.000025035 11 6 -0.001181010 -0.004006100 0.000482584 12 1 -0.000820713 0.001362329 -0.001417789 13 1 0.000868814 -0.003622013 -0.001814167 14 6 -0.003192734 0.002571356 0.001158558 15 1 -0.000663188 -0.000559378 -0.001244728 16 1 0.000528351 0.002020241 -0.001221526 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722673 RMS 0.001861222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003893108 RMS 0.001225347 Search for a saddle point. Step number 86 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 77 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00142 0.00717 0.00999 0.01358 0.02100 Eigenvalues --- 0.03204 0.03353 0.04253 0.04728 0.04949 Eigenvalues --- 0.05379 0.06018 0.06639 0.07618 0.08250 Eigenvalues --- 0.08348 0.08929 0.09214 0.09955 0.11195 Eigenvalues --- 0.11924 0.15597 0.15937 0.18687 0.19970 Eigenvalues --- 0.21903 0.24068 0.24946 0.26548 0.36015 Eigenvalues --- 0.36021 0.36185 0.36207 0.36250 0.36294 Eigenvalues --- 0.37223 0.37243 0.37292 0.37302 0.37632 Eigenvalues --- 0.41033 0.504191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D40 D39 D43 D42 D37 1 0.26919 0.26841 0.26223 0.26146 0.23714 D36 D38 D41 D35 D27 1 0.23637 0.23452 0.22757 0.20248 -0.17362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00258 0.00003 -0.00120 0.00142 2 R2 0.07473 0.00129 -0.00600 0.00717 3 R3 0.00270 0.00129 0.00059 0.00999 4 R4 0.00151 -0.00093 0.00280 0.01358 5 R5 -0.29603 -0.00564 -0.00044 0.02100 6 R6 -0.04793 -0.00045 -0.00116 0.03204 7 R7 -0.00256 0.00036 -0.00035 0.03353 8 R8 0.07610 -0.00089 -0.00022 0.04253 9 R9 0.00163 -0.00022 -0.00044 0.04728 10 R10 0.00272 0.00009 -0.00069 0.04949 11 R11 -0.31017 0.00647 -0.00107 0.05379 12 R12 0.00831 0.00009 0.00089 0.06018 13 R13 0.00859 -0.00085 -0.00184 0.06639 14 R14 -0.02549 -0.00372 -0.00083 0.07618 15 R15 0.00824 0.00005 -0.00141 0.08250 16 R16 0.00827 0.00064 -0.00017 0.08348 17 A1 -0.11076 0.00726 -0.00087 0.08929 18 A2 -0.04438 0.00541 -0.00051 0.09214 19 A3 0.04850 -0.03374 0.00059 0.09955 20 A4 -0.07179 0.00462 -0.00164 0.11195 21 A5 0.21152 0.00882 -0.00026 0.11924 22 A6 -0.01969 0.00888 -0.00021 0.15597 23 A7 0.00672 0.00256 0.00001 0.15937 24 A8 0.02514 -0.00052 0.00314 0.18687 25 A9 -0.03301 -0.00515 0.00060 0.19970 26 A10 0.02192 -0.00126 0.00161 0.21903 27 A11 -0.02682 0.00038 0.00419 0.24068 28 A12 0.00483 0.00165 -0.00281 0.24946 29 A13 -0.04590 -0.00197 0.00376 0.26548 30 A14 -0.10174 -0.01120 -0.00023 0.36015 31 A15 0.03105 0.02654 0.00009 0.36021 32 A16 -0.07822 -0.00219 0.00031 0.36185 33 A17 0.00350 -0.00264 -0.00026 0.36207 34 A18 0.19871 -0.01063 -0.00054 0.36250 35 A19 0.16409 -0.01555 -0.00029 0.36294 36 A20 0.03552 0.02511 -0.00003 0.37223 37 A21 0.01753 -0.01761 -0.00026 0.37243 38 A22 -0.09737 0.00485 -0.00008 0.37292 39 A23 -0.08562 -0.00558 0.00059 0.37302 40 A24 -0.02949 0.00759 0.00062 0.37632 41 A25 0.02668 -0.00734 0.00250 0.41033 42 A26 0.18828 0.02560 -0.00367 0.50419 43 A27 0.02948 -0.02082 0.000001000.00000 44 A28 -0.01419 0.01020 0.000001000.00000 45 A29 -0.02905 -0.00234 0.000001000.00000 46 A30 -0.20371 -0.00353 0.000001000.00000 47 D1 -0.27328 0.04277 0.000001000.00000 48 D2 -0.28447 0.00896 0.000001000.00000 49 D3 -0.07417 0.02820 0.000001000.00000 50 D4 -0.08536 -0.00560 0.000001000.00000 51 D5 -0.05512 0.03865 0.000001000.00000 52 D6 -0.06632 0.00484 0.000001000.00000 53 D7 0.02476 -0.16848 0.000001000.00000 54 D8 0.02127 -0.15824 0.000001000.00000 55 D9 0.02192 -0.14300 0.000001000.00000 56 D10 0.02974 -0.17305 0.000001000.00000 57 D11 0.02625 -0.16281 0.000001000.00000 58 D12 0.02690 -0.14758 0.000001000.00000 59 D13 0.05958 -0.15718 0.000001000.00000 60 D14 0.05609 -0.14693 0.000001000.00000 61 D15 0.05674 -0.13170 0.000001000.00000 62 D16 0.02601 -0.01200 0.000001000.00000 63 D17 0.02396 0.01008 0.000001000.00000 64 D18 0.03865 0.02222 0.000001000.00000 65 D19 0.03659 0.04430 0.000001000.00000 66 D20 0.01912 -0.00044 0.000001000.00000 67 D21 0.21264 0.01095 0.000001000.00000 68 D22 0.01396 0.01502 0.000001000.00000 69 D23 0.01754 0.02114 0.000001000.00000 70 D24 0.21106 0.03253 0.000001000.00000 71 D25 0.01237 0.03659 0.000001000.00000 72 D26 0.00314 -0.14885 0.000001000.00000 73 D27 -0.11754 -0.17362 0.000001000.00000 74 D28 0.00619 -0.17233 0.000001000.00000 75 D29 -0.03097 -0.13412 0.000001000.00000 76 D30 -0.15164 -0.15889 0.000001000.00000 77 D31 -0.02792 -0.15761 0.000001000.00000 78 D32 -0.00979 -0.14419 0.000001000.00000 79 D33 -0.13046 -0.16897 0.000001000.00000 80 D34 -0.00673 -0.16768 0.000001000.00000 81 D35 -0.00372 0.20248 0.000001000.00000 82 D36 0.23697 0.23637 0.000001000.00000 83 D37 -0.04082 0.23714 0.000001000.00000 84 D38 -0.16143 0.23452 0.000001000.00000 85 D39 0.07927 0.26841 0.000001000.00000 86 D40 -0.19852 0.26919 0.000001000.00000 87 D41 0.03474 0.22757 0.000001000.00000 88 D42 0.27543 0.26146 0.000001000.00000 89 D43 -0.00236 0.26223 0.000001000.00000 RFO step: Lambda0=2.104797272D-03 Lambda=-4.12666035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10703011 RMS(Int)= 0.09355820 Iteration 2 RMS(Cart)= 0.07584456 RMS(Int)= 0.01549499 Iteration 3 RMS(Cart)= 0.01259980 RMS(Int)= 0.00416673 Iteration 4 RMS(Cart)= 0.00019039 RMS(Int)= 0.00416217 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00416217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05530 -0.00013 0.00000 0.00056 0.00056 2.05586 R2 2.84845 0.00158 0.00000 0.00645 0.00831 2.85676 R3 2.08062 0.00023 0.00000 0.00366 0.00366 2.08428 R4 2.07011 -0.00041 0.00000 -0.00212 -0.00212 2.06799 R5 2.91573 0.00388 0.00000 0.00327 0.00475 2.92048 R6 2.53807 -0.00317 0.00000 -0.00918 -0.00685 2.53122 R7 2.05537 0.00020 0.00000 0.00155 0.00155 2.05692 R8 2.84810 0.00185 0.00000 -0.00388 -0.00326 2.84484 R9 2.07083 -0.00057 0.00000 -0.00085 -0.00085 2.06999 R10 2.08072 -0.00007 0.00000 0.00115 0.00115 2.08187 R11 2.93574 0.00254 0.00000 0.01057 0.00744 2.94318 R12 2.07110 -0.00005 0.00000 0.00024 0.00024 2.07133 R13 2.07276 -0.00024 0.00000 -0.00237 -0.00237 2.07039 R14 2.95316 -0.00389 0.00000 -0.02149 -0.02425 2.92891 R15 2.07071 0.00020 0.00000 0.00076 0.00076 2.07147 R16 2.07086 0.00048 0.00000 0.00265 0.00265 2.07350 A1 1.90464 -0.00060 0.00000 0.01912 0.02051 1.92515 A2 1.99537 -0.00066 0.00000 -0.02036 -0.01826 1.97712 A3 1.87238 0.00052 0.00000 -0.03548 -0.04151 1.83086 A4 1.85914 -0.00025 0.00000 0.00401 0.00306 1.86221 A5 1.88117 0.00006 0.00000 0.03305 0.03300 1.91417 A6 1.94808 0.00093 0.00000 0.00445 0.00683 1.95491 A7 2.11347 -0.00040 0.00000 -0.01348 -0.01170 2.10176 A8 2.14159 -0.00085 0.00000 -0.01654 -0.01482 2.12677 A9 2.02354 0.00126 0.00000 0.02616 0.02152 2.04505 A10 2.13377 0.00040 0.00000 -0.01162 -0.01002 2.12375 A11 2.04703 -0.00099 0.00000 0.01633 0.01173 2.05876 A12 2.10170 0.00058 0.00000 -0.00263 -0.00114 2.10055 A13 1.97750 -0.00120 0.00000 -0.01940 -0.01729 1.96022 A14 1.90132 -0.00096 0.00000 -0.02748 -0.02251 1.87881 A15 1.91943 0.00227 0.00000 0.07736 0.06440 1.98383 A16 1.84839 0.00048 0.00000 -0.00417 -0.00635 1.84204 A17 1.92752 0.00003 0.00000 -0.00658 0.00032 1.92784 A18 1.88617 -0.00072 0.00000 -0.02470 -0.02421 1.86197 A19 1.87392 0.00013 0.00000 -0.03163 -0.02797 1.84595 A20 1.93139 0.00068 0.00000 0.04547 0.05132 1.98272 A21 1.92443 0.00112 0.00000 0.00317 -0.01267 1.91177 A22 1.86081 0.00038 0.00000 0.00909 0.00690 1.86771 A23 1.89348 -0.00071 0.00000 -0.01024 -0.00748 1.88600 A24 1.97555 -0.00159 0.00000 -0.01811 -0.01258 1.96297 A25 1.95376 -0.00090 0.00000 0.00229 -0.01935 1.93441 A26 1.88504 0.00086 0.00000 0.05954 0.06570 1.95074 A27 1.90550 0.00082 0.00000 -0.04981 -0.04473 1.86077 A28 1.89750 -0.00004 0.00000 0.02609 0.03223 1.92973 A29 1.95975 -0.00057 0.00000 -0.02939 -0.02632 1.93344 A30 1.85837 -0.00008 0.00000 -0.00452 -0.00634 1.85204 D1 2.14691 -0.00175 0.00000 -0.06615 -0.06484 2.08207 D2 -1.09487 -0.00171 0.00000 -0.10888 -0.11033 -1.20521 D3 0.06734 -0.00057 0.00000 -0.07164 -0.07123 -0.00389 D4 3.10875 -0.00053 0.00000 -0.11437 -0.11672 2.99203 D5 -2.10271 -0.00171 0.00000 -0.03648 -0.03842 -2.14113 D6 0.93869 -0.00167 0.00000 -0.07921 -0.08391 0.85478 D7 1.03456 0.00160 0.00000 -0.19704 -0.19660 0.83796 D8 3.05891 0.00250 0.00000 -0.18010 -0.17766 2.88125 D9 -1.02511 0.00176 0.00000 -0.16801 -0.16552 -1.19063 D10 3.08353 0.00120 0.00000 -0.17613 -0.17815 2.90538 D11 -1.17531 0.00210 0.00000 -0.15919 -0.15921 -1.33452 D12 1.02386 0.00136 0.00000 -0.14710 -0.14707 0.87679 D13 -1.16396 0.00145 0.00000 -0.14883 -0.14966 -1.31362 D14 0.86038 0.00235 0.00000 -0.13189 -0.13072 0.72967 D15 3.05955 0.00160 0.00000 -0.11979 -0.11858 2.94097 D16 -0.01804 -0.00037 0.00000 -0.02056 -0.01915 -0.03719 D17 3.08380 -0.00084 0.00000 0.03913 0.03727 3.12106 D18 -3.05768 -0.00044 0.00000 0.02267 0.02681 -3.03087 D19 0.04416 -0.00091 0.00000 0.08237 0.08322 0.12739 D20 -3.07002 0.00036 0.00000 0.05744 0.06271 -3.00731 D21 1.16072 0.00114 0.00000 0.09281 0.09491 1.25563 D22 -0.90349 0.00126 0.00000 0.09395 0.10092 -0.80257 D23 0.03259 -0.00009 0.00000 0.11575 0.11813 0.15072 D24 -2.01985 0.00068 0.00000 0.15112 0.15032 -1.86953 D25 2.19912 0.00081 0.00000 0.15226 0.15633 2.35546 D26 0.71627 -0.00077 0.00000 -0.32495 -0.32375 0.39252 D27 -1.37205 -0.00074 0.00000 -0.39718 -0.39661 -1.76865 D28 2.89719 -0.00154 0.00000 -0.39781 -0.39910 2.49809 D29 2.91151 -0.00066 0.00000 -0.29880 -0.29730 2.61420 D30 0.82319 -0.00062 0.00000 -0.37103 -0.37016 0.45303 D31 -1.19076 -0.00143 0.00000 -0.37166 -0.37265 -1.56341 D32 -1.35726 -0.00048 0.00000 -0.32134 -0.31812 -1.67538 D33 2.83761 -0.00045 0.00000 -0.39358 -0.39097 2.44663 D34 0.82366 -0.00125 0.00000 -0.39420 -0.39347 0.43019 D35 0.20638 -0.00022 0.00000 0.35426 0.35249 0.55887 D36 2.28737 0.00027 0.00000 0.44652 0.44466 2.73203 D37 -1.94419 -0.00019 0.00000 0.44011 0.44117 -1.50302 D38 -1.84122 -0.00060 0.00000 0.39669 0.39703 -1.44419 D39 0.23977 -0.00011 0.00000 0.48894 0.48920 0.72897 D40 2.29140 -0.00057 0.00000 0.48253 0.48571 2.77711 D41 2.38042 0.00036 0.00000 0.40317 0.40088 2.78131 D42 -1.82177 0.00085 0.00000 0.49543 0.49305 -1.32872 D43 0.22986 0.00039 0.00000 0.48901 0.48956 0.71942 Item Value Threshold Converged? Maximum Force 0.003893 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.832522 0.001800 NO RMS Displacement 0.182365 0.001200 NO Predicted change in Energy= 2.022330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.273736 1.384392 1.375900 2 6 0 -0.271358 1.339258 -0.823036 3 6 0 0.076692 0.741082 0.520984 4 1 0 0.477962 1.046829 -1.577695 5 1 0 -0.299493 2.433201 -0.815362 6 6 0 -0.038554 -0.587395 0.647607 7 1 0 0.094023 -1.083838 1.607164 8 6 0 -0.338536 -1.390920 -0.589594 9 1 0 -0.545958 -2.442249 -0.362519 10 1 0 0.570258 -1.397172 -1.212286 11 6 0 -1.642902 0.727190 -1.187266 12 1 0 -2.267062 0.842073 -0.293584 13 1 0 -2.153317 1.249419 -2.004028 14 6 0 -1.476634 -0.788429 -1.465625 15 1 0 -2.426794 -1.314020 -1.315455 16 1 0 -1.193757 -0.963411 -2.511245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.265940 0.000000 3 C 1.087914 1.511735 0.000000 4 H 2.979829 1.102953 2.158460 0.000000 5 H 2.496041 1.094332 2.188745 1.762843 0.000000 6 C 2.125060 2.434949 1.339465 2.808815 3.366358 7 H 2.485546 3.451198 2.123775 3.851035 4.288712 8 C 3.455488 2.740963 2.439514 2.754202 3.830979 9 H 4.282193 3.819329 3.361824 3.833892 4.902634 10 H 3.811001 2.889270 2.796419 2.472890 3.947883 11 C 3.267298 1.545453 2.423905 2.180062 2.203074 12 H 3.088193 2.123757 2.483324 3.037436 2.583654 13 H 4.163258 2.223642 3.406909 2.673281 2.500186 14 C 3.982362 2.528372 2.949379 2.683501 3.491047 15 H 4.670940 3.453732 3.723358 3.752331 4.337876 16 H 4.772380 3.000526 3.703208 2.776189 3.900347 6 7 8 9 10 6 C 0.000000 7 H 1.088477 0.000000 8 C 1.505425 2.259900 0.000000 9 H 2.172164 2.476794 1.095390 0.000000 10 H 2.117921 2.876504 1.101676 1.749350 0.000000 11 C 2.769265 3.755738 2.558314 3.453815 3.067836 12 H 2.809887 3.591197 2.965314 3.708601 3.729425 13 H 3.857107 4.851323 3.502205 4.348168 3.879325 14 C 2.564027 3.463561 1.557463 2.195021 2.150468 15 H 3.175734 3.866420 2.212151 2.391345 2.999980 16 H 3.384410 4.316732 2.146372 2.687681 2.233203 11 12 13 14 15 11 C 0.000000 12 H 1.096103 0.000000 13 H 1.095603 1.761956 0.000000 14 C 1.549913 2.158007 2.213731 0.000000 15 H 2.190310 2.391332 2.668359 1.096175 0.000000 16 H 2.193806 3.054468 2.464678 1.097251 1.753061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.434211 0.491171 -0.483274 2 6 0 0.955582 -0.947294 0.454253 3 6 0 1.422667 0.379923 -0.098619 4 1 0 0.669052 -0.840911 1.514012 5 1 0 1.722219 -1.727098 0.412590 6 6 0 0.499536 1.338683 -0.249528 7 1 0 0.732228 2.285114 -0.734197 8 6 0 -0.880648 1.081347 0.293773 9 1 0 -1.593508 1.861110 0.004501 10 1 0 -0.821160 1.128800 1.392818 11 6 0 -0.288374 -1.312571 -0.386920 12 1 0 0.004242 -1.161516 -1.432386 13 1 0 -0.592931 -2.360283 -0.287471 14 6 0 -1.440395 -0.327515 -0.063276 15 1 0 -2.153766 -0.282878 -0.894365 16 1 0 -2.010790 -0.668951 0.809668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7576730 4.5503294 2.6997260 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.8081549685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997170 -0.004584 -0.001051 0.075034 Ang= -8.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.634571411 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001760950 0.000252668 -0.000490122 2 6 0.000039159 0.000192751 0.001143938 3 6 -0.000156893 -0.000904238 0.001196694 4 1 -0.000940039 0.001894481 -0.000483214 5 1 -0.000529926 0.000251657 0.002418298 6 6 0.002329394 0.003116792 0.002059222 7 1 0.001079599 -0.000489798 -0.000889952 8 6 0.000836205 -0.007032652 -0.000986400 9 1 -0.000175895 0.000242974 0.001375865 10 1 -0.000082630 -0.001420663 0.001454033 11 6 -0.001986136 -0.005859222 -0.000254739 12 1 -0.003278126 0.001633428 -0.002387890 13 1 0.002431442 -0.001322139 -0.003205289 14 6 0.000731595 0.006278887 -0.002197743 15 1 0.000358949 0.000657698 0.002535145 16 1 -0.002417645 0.002507376 -0.001287846 ------------------------------------------------------------------- Cartesian Forces: Max 0.007032652 RMS 0.002225398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005608918 RMS 0.001460533 Search for a saddle point. Step number 87 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 78 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00164 0.00598 0.01101 0.01347 0.02097 Eigenvalues --- 0.03166 0.03334 0.04242 0.04791 0.05010 Eigenvalues --- 0.05482 0.05884 0.06707 0.07550 0.08167 Eigenvalues --- 0.08205 0.08740 0.09514 0.09838 0.11541 Eigenvalues --- 0.11855 0.15606 0.15829 0.18686 0.19838 Eigenvalues --- 0.21878 0.23744 0.25048 0.26464 0.36015 Eigenvalues --- 0.36021 0.36183 0.36208 0.36249 0.36294 Eigenvalues --- 0.37224 0.37244 0.37294 0.37304 0.37957 Eigenvalues --- 0.40992 0.503961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D36 1 0.24401 0.24330 0.23940 0.23870 0.22108 D37 D34 D28 D38 D31 1 0.22038 -0.21743 -0.21719 0.21542 -0.21294 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00262 0.00043 -0.00207 0.00164 2 R2 0.06451 0.00346 -0.00580 0.00598 3 R3 0.00208 0.00071 0.00271 0.01101 4 R4 0.00039 -0.00040 0.00144 0.01347 5 R5 -0.25499 -0.00283 0.00052 0.02097 6 R6 -0.04650 0.00154 0.00142 0.03166 7 R7 -0.00248 0.00018 -0.00010 0.03334 8 R8 0.06790 0.00286 -0.00188 0.04242 9 R9 0.00066 0.00041 -0.00161 0.04791 10 R10 0.00175 -0.00038 -0.00209 0.05010 11 R11 -0.27020 0.00764 -0.00077 0.05482 12 R12 0.00665 0.00057 0.00145 0.05884 13 R13 0.00652 -0.00004 -0.00271 0.06707 14 R14 -0.02518 -0.01686 -0.00182 0.07550 15 R15 0.00667 -0.00012 0.00075 0.08167 16 R16 0.00694 0.00032 0.00057 0.08205 17 A1 -0.09623 -0.00213 -0.00187 0.08740 18 A2 -0.04321 0.00470 -0.00044 0.09514 19 A3 0.04477 -0.01874 -0.00119 0.09838 20 A4 -0.06232 0.00326 0.00003 0.11541 21 A5 0.18861 0.00106 -0.00107 0.11855 22 A6 -0.02249 0.01169 0.00128 0.15606 23 A7 0.00510 -0.00263 0.00042 0.15829 24 A8 0.02158 -0.00302 -0.00343 0.18686 25 A9 -0.02875 0.00401 -0.00179 0.19838 26 A10 0.01799 -0.00492 -0.00124 0.21878 27 A11 -0.02259 0.01339 0.00269 0.23744 28 A12 0.00451 -0.00888 -0.00624 0.25048 29 A13 -0.04673 -0.00981 0.00462 0.26464 30 A14 -0.09414 -0.00803 0.00030 0.36015 31 A15 0.03577 0.01999 -0.00036 0.36021 32 A16 -0.06957 -0.00359 -0.00087 0.36183 33 A17 0.00571 0.00178 -0.00068 0.36208 34 A18 0.16972 -0.00212 0.00050 0.36249 35 A19 0.14103 -0.00669 0.00029 0.36294 36 A20 0.03195 0.02415 0.00053 0.37224 37 A21 0.02035 -0.02366 0.00050 0.37244 38 A22 -0.08632 0.00310 -0.00030 0.37294 39 A23 -0.07606 -0.00489 0.00044 0.37304 40 A24 -0.02937 0.00666 0.00074 0.37957 41 A25 0.02210 -0.00831 0.00448 0.40992 42 A26 0.17873 0.02213 0.00031 0.50396 43 A27 0.00928 -0.01265 0.000001000.00000 44 A28 0.00076 0.00839 0.000001000.00000 45 A29 -0.02203 -0.01085 0.000001000.00000 46 A30 -0.19828 0.00065 0.000001000.00000 47 D1 -0.26956 -0.01526 0.000001000.00000 48 D2 -0.28344 -0.02781 0.000001000.00000 49 D3 -0.09331 -0.02107 0.000001000.00000 50 D4 -0.10718 -0.03362 0.000001000.00000 51 D5 -0.07043 -0.02558 0.000001000.00000 52 D6 -0.08430 -0.03813 0.000001000.00000 53 D7 0.02344 -0.10994 0.000001000.00000 54 D8 0.02513 -0.09735 0.000001000.00000 55 D9 0.02695 -0.08906 0.000001000.00000 56 D10 0.02892 -0.12223 0.000001000.00000 57 D11 0.03061 -0.10965 0.000001000.00000 58 D12 0.03243 -0.10136 0.000001000.00000 59 D13 0.06009 -0.11019 0.000001000.00000 60 D14 0.06178 -0.09761 0.000001000.00000 61 D15 0.06360 -0.08932 0.000001000.00000 62 D16 0.02827 -0.00678 0.000001000.00000 63 D17 0.03465 0.02139 0.000001000.00000 64 D18 0.04391 0.00592 0.000001000.00000 65 D19 0.05029 0.03409 0.000001000.00000 66 D20 0.02598 0.07055 0.000001000.00000 67 D21 0.19349 0.08520 0.000001000.00000 68 D22 0.02405 0.08133 0.000001000.00000 69 D23 0.03213 0.09830 0.000001000.00000 70 D24 0.19964 0.11295 0.000001000.00000 71 D25 0.03020 0.10908 0.000001000.00000 72 D26 -0.02905 -0.19143 0.000001000.00000 73 D27 -0.17599 -0.21228 0.000001000.00000 74 D28 -0.03740 -0.21719 0.000001000.00000 75 D29 -0.05889 -0.18718 0.000001000.00000 76 D30 -0.20583 -0.20803 0.000001000.00000 77 D31 -0.06724 -0.21294 0.000001000.00000 78 D32 -0.04564 -0.19168 0.000001000.00000 79 D33 -0.19258 -0.21252 0.000001000.00000 80 D34 -0.05398 -0.21743 0.000001000.00000 81 D35 0.02959 0.19250 0.000001000.00000 82 D36 0.27619 0.22108 0.000001000.00000 83 D37 0.01803 0.22038 0.000001000.00000 84 D38 -0.10671 0.21542 0.000001000.00000 85 D39 0.13988 0.24401 0.000001000.00000 86 D40 -0.11827 0.24330 0.000001000.00000 87 D41 0.06560 0.21081 0.000001000.00000 88 D42 0.31219 0.23940 0.000001000.00000 89 D43 0.05404 0.23870 0.000001000.00000 RFO step: Lambda0=3.049694003D-03 Lambda=-4.68589862D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11493867 RMS(Int)= 0.06226936 Iteration 2 RMS(Cart)= 0.05825930 RMS(Int)= 0.00434702 Iteration 3 RMS(Cart)= 0.00256994 RMS(Int)= 0.00370993 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00370993 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00370993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 0.00008 0.00000 0.00149 0.00149 2.05735 R2 2.85676 0.00175 0.00000 0.00412 0.00629 2.86305 R3 2.08428 -0.00081 0.00000 -0.00069 -0.00069 2.08359 R4 2.06799 0.00028 0.00000 0.00109 0.00109 2.06908 R5 2.92048 0.00239 0.00000 0.00257 0.00351 2.92399 R6 2.53122 0.00082 0.00000 -0.00199 0.00003 2.53125 R7 2.05692 -0.00043 0.00000 -0.00049 -0.00049 2.05643 R8 2.84484 0.00346 0.00000 0.01398 0.01408 2.85892 R9 2.06999 0.00008 0.00000 0.00161 0.00161 2.07160 R10 2.08187 -0.00088 0.00000 -0.00158 -0.00158 2.08029 R11 2.94318 0.00561 0.00000 0.02062 0.01793 2.96111 R12 2.07133 0.00010 0.00000 0.00138 0.00138 2.07271 R13 2.07039 0.00062 0.00000 0.00178 0.00178 2.07217 R14 2.92891 -0.00496 0.00000 -0.04321 -0.04543 2.88348 R15 2.07147 -0.00028 0.00000 -0.00031 -0.00031 2.07117 R16 2.07350 0.00020 0.00000 -0.00062 -0.00062 2.07289 A1 1.92515 -0.00083 0.00000 -0.00838 -0.00974 1.91541 A2 1.97712 -0.00097 0.00000 -0.01120 -0.00859 1.96853 A3 1.83086 0.00255 0.00000 0.01532 0.01298 1.84385 A4 1.86221 0.00044 0.00000 0.00287 0.00250 1.86471 A5 1.91417 -0.00147 0.00000 -0.00356 -0.00350 1.91067 A6 1.95491 0.00017 0.00000 0.00460 0.00586 1.96077 A7 2.10176 -0.00016 0.00000 -0.01562 -0.01259 2.08917 A8 2.12677 0.00042 0.00000 -0.00997 -0.00717 2.11960 A9 2.04505 -0.00027 0.00000 0.02942 0.02320 2.06825 A10 2.12375 0.00052 0.00000 -0.01100 -0.00776 2.11599 A11 2.05876 0.00033 0.00000 0.04453 0.03622 2.09498 A12 2.10055 -0.00084 0.00000 -0.03449 -0.03117 2.06938 A13 1.96022 0.00006 0.00000 -0.03176 -0.02709 1.93312 A14 1.87881 -0.00073 0.00000 -0.01712 -0.01299 1.86582 A15 1.98383 -0.00113 0.00000 0.03898 0.02361 2.00744 A16 1.84204 -0.00041 0.00000 -0.00629 -0.00862 1.83342 A17 1.92784 0.00194 0.00000 0.00290 0.00863 1.93648 A18 1.86197 0.00024 0.00000 0.01152 0.01484 1.87681 A19 1.84595 0.00052 0.00000 0.00554 0.00801 1.85396 A20 1.98272 0.00052 0.00000 0.01655 0.01968 2.00240 A21 1.91177 -0.00016 0.00000 -0.01228 -0.02229 1.88948 A22 1.86771 -0.00016 0.00000 0.00287 0.00118 1.86890 A23 1.88600 -0.00021 0.00000 -0.00094 -0.00046 1.88554 A24 1.96297 -0.00048 0.00000 -0.01093 -0.00550 1.95747 A25 1.93441 0.00239 0.00000 0.02238 0.00431 1.93872 A26 1.95074 -0.00037 0.00000 0.01268 0.01836 1.96909 A27 1.86077 0.00059 0.00000 -0.00459 0.00060 1.86137 A28 1.92973 -0.00197 0.00000 -0.00250 0.00338 1.93312 A29 1.93344 -0.00155 0.00000 -0.03575 -0.03133 1.90210 A30 1.85204 0.00089 0.00000 0.00591 0.00297 1.85501 D1 2.08207 -0.00076 0.00000 -0.15379 -0.15345 1.92862 D2 -1.20521 -0.00079 0.00000 -0.12563 -0.12509 -1.33030 D3 -0.00389 -0.00010 0.00000 -0.14407 -0.14426 -0.14815 D4 2.99203 -0.00013 0.00000 -0.11591 -0.11590 2.87613 D5 -2.14113 -0.00147 0.00000 -0.15357 -0.15523 -2.29637 D6 0.85478 -0.00150 0.00000 -0.12541 -0.12687 0.72791 D7 0.83796 0.00159 0.00000 -0.04352 -0.04181 0.79615 D8 2.88125 0.00201 0.00000 -0.02756 -0.02412 2.85713 D9 -1.19063 0.00164 0.00000 -0.03937 -0.03462 -1.22525 D10 2.90538 0.00130 0.00000 -0.04667 -0.04785 2.85753 D11 -1.33452 0.00172 0.00000 -0.03071 -0.03016 -1.36468 D12 0.87679 0.00134 0.00000 -0.04252 -0.04066 0.83613 D13 -1.31362 0.00101 0.00000 -0.04254 -0.04336 -1.35699 D14 0.72967 0.00142 0.00000 -0.02659 -0.02567 0.70399 D15 2.94097 0.00105 0.00000 -0.03840 -0.03617 2.90480 D16 -0.03719 0.00064 0.00000 0.00206 0.00170 -0.03549 D17 3.12106 0.00023 0.00000 0.06852 0.06708 -3.09504 D18 -3.03087 0.00072 0.00000 -0.02609 -0.02675 -3.05762 D19 0.12739 0.00031 0.00000 0.04037 0.03863 0.16601 D20 -3.00731 0.00074 0.00000 0.20320 0.20643 -2.80088 D21 1.25563 0.00165 0.00000 0.23876 0.23849 1.49412 D22 -0.80257 0.00251 0.00000 0.21274 0.21462 -0.58794 D23 0.15072 0.00033 0.00000 0.26852 0.26986 0.42058 D24 -1.86953 0.00123 0.00000 0.30408 0.30192 -1.56761 D25 2.35546 0.00209 0.00000 0.27806 0.27806 2.63352 D26 0.39252 -0.00183 0.00000 -0.34995 -0.34942 0.04311 D27 -1.76865 -0.00076 0.00000 -0.37238 -0.37082 -2.13947 D28 2.49809 -0.00198 0.00000 -0.38337 -0.38452 2.11357 D29 2.61420 -0.00104 0.00000 -0.35927 -0.35987 2.25433 D30 0.45303 0.00002 0.00000 -0.38170 -0.38128 0.07175 D31 -1.56341 -0.00119 0.00000 -0.39269 -0.39498 -1.95839 D32 -1.67538 -0.00043 0.00000 -0.35897 -0.35747 -2.03284 D33 2.44663 0.00064 0.00000 -0.38140 -0.37887 2.06776 D34 0.43019 -0.00058 0.00000 -0.39239 -0.39257 0.03762 D35 0.55887 -0.00100 0.00000 0.26434 0.26323 0.82211 D36 2.73203 -0.00118 0.00000 0.29492 0.29272 3.02476 D37 -1.50302 -0.00226 0.00000 0.27855 0.27936 -1.22366 D38 -1.44419 -0.00142 0.00000 0.26471 0.26555 -1.17864 D39 0.72897 -0.00160 0.00000 0.29529 0.29504 1.02401 D40 2.77711 -0.00268 0.00000 0.27892 0.28168 3.05879 D41 2.78131 -0.00080 0.00000 0.26821 0.26761 3.04892 D42 -1.32872 -0.00098 0.00000 0.29879 0.29710 -1.03162 D43 0.71942 -0.00206 0.00000 0.28242 0.28374 1.00315 Item Value Threshold Converged? Maximum Force 0.005609 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.663706 0.001800 NO RMS Displacement 0.167276 0.001200 NO Predicted change in Energy= 2.026646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.475260 1.399304 1.284853 2 6 0 -0.330087 1.376160 -0.828457 3 6 0 0.135492 0.757436 0.473784 4 1 0 0.396115 1.152925 -1.627518 5 1 0 -0.415819 2.466309 -0.773245 6 6 0 -0.011833 -0.563165 0.642659 7 1 0 0.235007 -1.042204 1.588072 8 6 0 -0.427931 -1.433780 -0.522537 9 1 0 -0.833064 -2.388971 -0.168667 10 1 0 0.490579 -1.697761 -1.068892 11 6 0 -1.680967 0.695626 -1.154279 12 1 0 -2.256232 0.693666 -0.220413 13 1 0 -2.287486 1.216073 -1.905068 14 6 0 -1.404731 -0.754092 -1.541962 15 1 0 -2.342079 -1.308231 -1.666673 16 1 0 -0.903919 -0.773285 -2.517698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.261681 0.000000 3 C 1.088701 1.515063 0.000000 4 H 2.923845 1.102589 2.154021 0.000000 5 H 2.483604 1.094908 2.186155 1.764652 0.000000 6 C 2.121546 2.454883 1.339482 2.874907 3.368339 7 H 2.471967 3.465173 2.119019 3.896737 4.278908 8 C 3.479767 2.828237 2.472151 2.931055 3.908158 9 H 4.263268 3.855453 3.354209 4.022954 4.910535 10 H 3.890008 3.190657 2.921289 2.906441 4.271820 11 C 3.330742 1.547309 2.440069 2.178841 2.209323 12 H 3.197624 2.132029 2.491249 3.037401 2.614385 13 H 4.223972 2.239672 3.426384 2.698655 2.519376 14 C 4.020244 2.490366 2.953005 2.624325 3.455410 15 H 4.896902 3.457843 3.871292 3.681920 4.330802 16 H 4.591479 2.793374 3.517450 2.488534 3.711649 6 7 8 9 10 6 C 0.000000 7 H 1.088215 0.000000 8 C 1.512875 2.246662 0.000000 9 H 2.160147 2.457781 1.096241 0.000000 10 H 2.114032 2.748550 1.100841 1.743619 0.000000 11 C 2.756729 3.769814 2.550209 3.347403 3.232832 12 H 2.713272 3.534138 2.821345 3.395693 3.739492 13 H 3.851649 4.864649 3.520094 4.257555 4.111844 14 C 2.597919 3.545258 1.566952 2.210332 2.169448 15 H 3.364251 4.159989 2.233556 2.385194 2.921135 16 H 3.290567 4.269288 2.154875 2.851913 2.213214 11 12 13 14 15 11 C 0.000000 12 H 1.096831 0.000000 13 H 1.096547 1.764072 0.000000 14 C 1.525873 2.137182 2.189213 0.000000 15 H 2.171419 2.471159 2.536124 1.096013 0.000000 16 H 2.149515 3.042731 2.499424 1.096924 1.754627 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.481408 0.527925 -0.293075 2 6 0 0.959039 -0.994873 0.398792 3 6 0 1.434172 0.376137 -0.037097 4 1 0 0.697958 -0.975497 1.469848 5 1 0 1.723445 -1.768552 0.272586 6 6 0 0.521761 1.338139 -0.227542 7 1 0 0.804244 2.315226 -0.614477 8 6 0 -0.913568 1.114828 0.195247 9 1 0 -1.583566 1.812720 -0.320305 10 1 0 -0.980007 1.388311 1.259504 11 6 0 -0.311404 -1.281332 -0.436720 12 1 0 -0.068942 -1.001009 -1.469032 13 1 0 -0.622266 -2.332766 -0.453058 14 6 0 -1.424195 -0.359845 0.054037 15 1 0 -2.309111 -0.443720 -0.587161 16 1 0 -1.737990 -0.680965 1.054866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7341432 4.5533853 2.6521616 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2967829762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002642 -0.003292 0.000975 Ang= -0.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.635127493 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000773910 -0.000395882 -0.000344145 2 6 -0.001774271 -0.000729536 0.001650390 3 6 -0.001542192 -0.000202165 0.001457177 4 1 -0.001403929 0.002591800 -0.001066431 5 1 -0.000201428 -0.000041183 0.002444217 6 6 0.003457441 0.003592877 -0.003363724 7 1 0.000693796 -0.000404198 -0.000374084 8 6 -0.001343922 -0.006088993 0.000790919 9 1 -0.001056834 0.000500547 0.001004606 10 1 -0.000620500 -0.001884041 0.000845007 11 6 -0.000397406 0.000486110 0.002825922 12 1 -0.003718830 0.002633476 -0.001981720 13 1 0.004104443 0.000247561 -0.003126862 14 6 0.005228128 0.000439919 -0.001992327 15 1 0.000779583 -0.001847697 0.003612897 16 1 -0.002977990 0.001101406 -0.002381841 ------------------------------------------------------------------- Cartesian Forces: Max 0.006088993 RMS 0.002213785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003759031 RMS 0.001344443 Search for a saddle point. Step number 88 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 79 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00642 0.01038 0.01351 0.02054 Eigenvalues --- 0.03140 0.03359 0.04348 0.04788 0.05055 Eigenvalues --- 0.05519 0.05735 0.06751 0.07506 0.08040 Eigenvalues --- 0.08262 0.08759 0.09726 0.09898 0.11598 Eigenvalues --- 0.11884 0.15563 0.15907 0.18674 0.19605 Eigenvalues --- 0.21823 0.23594 0.25278 0.26399 0.36015 Eigenvalues --- 0.36021 0.36183 0.36208 0.36249 0.36295 Eigenvalues --- 0.37226 0.37244 0.37295 0.37308 0.38443 Eigenvalues --- 0.41071 0.504361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D31 D30 D34 D33 D29 1 0.26151 0.25836 0.25726 0.25411 0.24978 D32 D28 D27 D26 D24 1 0.24553 0.23641 0.23327 0.22468 -0.19297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00269 -0.00023 -0.00081 0.00038 2 R2 0.05668 -0.00134 -0.00564 0.00642 3 R3 0.00067 -0.00025 0.00577 0.01038 4 R4 -0.00033 -0.00009 0.00295 0.01351 5 R5 -0.21430 0.00882 0.00084 0.02054 6 R6 -0.04483 0.00105 0.00200 0.03140 7 R7 -0.00278 -0.00067 -0.00110 0.03359 8 R8 0.05828 -0.00418 -0.00204 0.04348 9 R9 -0.00008 -0.00180 -0.00220 0.04788 10 R10 0.00034 0.00005 0.00093 0.05055 11 R11 -0.23157 0.00121 -0.00025 0.05519 12 R12 0.00504 -0.00170 0.00114 0.05735 13 R13 0.00498 -0.00047 -0.00200 0.06751 14 R14 -0.02501 0.00716 -0.00095 0.07506 15 R15 0.00488 -0.00022 0.00147 0.08040 16 R16 0.00506 -0.00073 -0.00056 0.08262 17 A1 -0.08905 0.00311 -0.00066 0.08759 18 A2 -0.04114 0.00244 -0.00122 0.09726 19 A3 0.05062 -0.00102 -0.00215 0.09898 20 A4 -0.05269 0.00090 0.00093 0.11598 21 A5 0.16277 0.00232 -0.00014 0.11884 22 A6 -0.02475 -0.00752 0.00045 0.15563 23 A7 0.00462 0.00460 -0.00058 0.15907 24 A8 0.01934 0.00765 -0.00076 0.18674 25 A9 -0.02479 -0.01368 0.00023 0.19605 26 A10 0.01735 0.00957 0.00518 0.21823 27 A11 -0.02143 -0.03109 -0.00299 0.23594 28 A12 0.00321 0.02191 0.00267 0.25278 29 A13 -0.04601 0.01989 0.00185 0.26399 30 A14 -0.08282 -0.00705 -0.00022 0.36015 31 A15 0.03178 -0.00111 -0.00015 0.36021 32 A16 -0.06237 0.00464 -0.00069 0.36183 33 A17 0.00771 -0.00161 -0.00027 0.36208 34 A18 0.14616 -0.01586 0.00029 0.36249 35 A19 0.12297 -0.00629 0.00036 0.36295 36 A20 0.02236 -0.00266 0.00024 0.37226 37 A21 0.02488 0.01352 -0.00016 0.37244 38 A22 -0.07411 -0.00075 0.00075 0.37295 39 A23 -0.06760 -0.00383 0.00052 0.37308 40 A24 -0.02782 -0.00087 -0.00056 0.38443 41 A25 0.02239 0.00542 0.00212 0.41071 42 A26 0.16391 -0.00184 0.00067 0.50436 43 A27 -0.00594 -0.00618 0.000001000.00000 44 A28 0.01509 -0.00860 0.000001000.00000 45 A29 -0.01343 0.01035 0.000001000.00000 46 A30 -0.19864 0.00138 0.000001000.00000 47 D1 -0.27152 0.07663 0.000001000.00000 48 D2 -0.27804 0.06360 0.000001000.00000 49 D3 -0.11814 0.07181 0.000001000.00000 50 D4 -0.12466 0.05879 0.000001000.00000 51 D5 -0.09697 0.08037 0.000001000.00000 52 D6 -0.10350 0.06735 0.000001000.00000 53 D7 0.05462 0.00852 0.000001000.00000 54 D8 0.05870 0.00179 0.000001000.00000 55 D9 0.05853 0.00961 0.000001000.00000 56 D10 0.06024 0.01279 0.000001000.00000 57 D11 0.06432 0.00606 0.000001000.00000 58 D12 0.06415 0.01388 0.000001000.00000 59 D13 0.08636 0.01074 0.000001000.00000 60 D14 0.09044 0.00401 0.000001000.00000 61 D15 0.09027 0.01183 0.000001000.00000 62 D16 0.03594 -0.00326 0.000001000.00000 63 D17 0.04828 -0.00979 0.000001000.00000 64 D18 0.04369 0.01025 0.000001000.00000 65 D19 0.05603 0.00371 0.000001000.00000 66 D20 0.04142 -0.17553 0.000001000.00000 67 D21 0.18359 -0.18710 0.000001000.00000 68 D22 0.03832 -0.16144 0.000001000.00000 69 D23 0.05272 -0.18141 0.000001000.00000 70 D24 0.19489 -0.19297 0.000001000.00000 71 D25 0.04962 -0.16731 0.000001000.00000 72 D26 -0.04465 0.22468 0.000001000.00000 73 D27 -0.20783 0.23327 0.000001000.00000 74 D28 -0.05208 0.23641 0.000001000.00000 75 D29 -0.07513 0.24978 0.000001000.00000 76 D30 -0.23831 0.25836 0.000001000.00000 77 D31 -0.08256 0.26151 0.000001000.00000 78 D32 -0.06302 0.24553 0.000001000.00000 79 D33 -0.22619 0.25411 0.000001000.00000 80 D34 -0.07044 0.25726 0.000001000.00000 81 D35 0.02453 -0.15935 0.000001000.00000 82 D36 0.26735 -0.16419 0.000001000.00000 83 D37 0.02689 -0.16129 0.000001000.00000 84 D38 -0.09736 -0.15693 0.000001000.00000 85 D39 0.14545 -0.16176 0.000001000.00000 86 D40 -0.09501 -0.15886 0.000001000.00000 87 D41 0.05247 -0.15308 0.000001000.00000 88 D42 0.29528 -0.15791 0.000001000.00000 89 D43 0.05482 -0.15501 0.000001000.00000 RFO step: Lambda0=1.018813882D-03 Lambda=-5.85284357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10211160 RMS(Int)= 0.04693584 Iteration 2 RMS(Cart)= 0.04034714 RMS(Int)= 0.00268349 Iteration 3 RMS(Cart)= 0.00138404 RMS(Int)= 0.00229176 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00229176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 -0.00025 0.00000 -0.00044 -0.00044 2.05690 R2 2.86305 0.00001 0.00000 -0.00735 -0.00630 2.85676 R3 2.08359 -0.00068 0.00000 -0.00077 -0.00077 2.08282 R4 2.06908 0.00010 0.00000 0.00035 0.00035 2.06943 R5 2.92399 -0.00121 0.00000 0.00184 0.00222 2.92621 R6 2.53125 0.00036 0.00000 -0.00340 -0.00180 2.52946 R7 2.05643 0.00001 0.00000 -0.00034 -0.00034 2.05609 R8 2.85892 0.00180 0.00000 -0.00938 -0.00874 2.85018 R9 2.07160 0.00028 0.00000 -0.00012 -0.00012 2.07147 R10 2.08029 -0.00048 0.00000 0.00021 0.00021 2.08050 R11 2.96111 0.00161 0.00000 -0.00221 -0.00380 2.95732 R12 2.07271 0.00026 0.00000 -0.00017 -0.00017 2.07254 R13 2.07217 -0.00001 0.00000 0.00067 0.00067 2.07284 R14 2.88348 0.00376 0.00000 0.02599 0.02416 2.90764 R15 2.07117 -0.00015 0.00000 -0.00014 -0.00014 2.07103 R16 2.07289 0.00074 0.00000 -0.00030 -0.00030 2.07258 A1 1.91541 0.00002 0.00000 0.00516 0.00503 1.92044 A2 1.96853 -0.00004 0.00000 -0.01100 -0.00920 1.95932 A3 1.84385 0.00028 0.00000 0.03031 0.02738 1.87123 A4 1.86471 -0.00016 0.00000 -0.00507 -0.00552 1.85919 A5 1.91067 -0.00070 0.00000 0.00019 -0.00004 1.91063 A6 1.96077 0.00057 0.00000 -0.01909 -0.01753 1.94324 A7 2.08917 0.00033 0.00000 0.00045 0.00173 2.09091 A8 2.11960 -0.00017 0.00000 0.00181 0.00302 2.12261 A9 2.06825 -0.00015 0.00000 -0.00039 -0.00310 2.06515 A10 2.11599 -0.00122 0.00000 0.00088 0.00204 2.11803 A11 2.09498 0.00346 0.00000 -0.00813 -0.01083 2.08415 A12 2.06938 -0.00215 0.00000 0.00968 0.01076 2.08014 A13 1.93312 0.00095 0.00000 0.01285 0.01492 1.94804 A14 1.86582 0.00057 0.00000 0.00146 0.00408 1.86990 A15 2.00744 -0.00294 0.00000 -0.00577 -0.01345 1.99399 A16 1.83342 -0.00060 0.00000 0.00221 0.00122 1.83464 A17 1.93648 0.00171 0.00000 -0.00377 -0.00020 1.93628 A18 1.87681 0.00044 0.00000 -0.00678 -0.00601 1.87080 A19 1.85396 -0.00018 0.00000 0.01272 0.01419 1.86815 A20 2.00240 -0.00130 0.00000 -0.04163 -0.03859 1.96381 A21 1.88948 0.00137 0.00000 0.04566 0.03662 1.92610 A22 1.86890 0.00013 0.00000 -0.00340 -0.00463 1.86427 A23 1.88554 -0.00037 0.00000 0.01175 0.01237 1.89791 A24 1.95747 0.00032 0.00000 -0.02149 -0.01743 1.94004 A25 1.93872 0.00124 0.00000 0.03964 0.02779 1.96650 A26 1.96909 -0.00188 0.00000 -0.04372 -0.03995 1.92915 A27 1.86137 0.00111 0.00000 0.02248 0.02493 1.88630 A28 1.93312 -0.00018 0.00000 -0.03086 -0.02654 1.90657 A29 1.90210 -0.00052 0.00000 0.01157 0.01305 1.91515 A30 1.85501 0.00026 0.00000 0.00317 0.00186 1.85687 D1 1.92862 -0.00024 0.00000 0.01635 0.01679 1.94541 D2 -1.33030 -0.00023 0.00000 0.03423 0.03386 -1.29644 D3 -0.14815 -0.00002 0.00000 0.02631 0.02625 -0.12190 D4 2.87613 -0.00002 0.00000 0.04419 0.04332 2.91944 D5 -2.29637 -0.00090 0.00000 0.03600 0.03507 -2.26130 D6 0.72791 -0.00089 0.00000 0.05388 0.05214 0.78004 D7 0.79615 0.00236 0.00000 0.15181 0.15239 0.94855 D8 2.85713 0.00165 0.00000 0.13223 0.13410 2.99123 D9 -1.22525 0.00222 0.00000 0.10970 0.11128 -1.11397 D10 2.85753 0.00218 0.00000 0.17465 0.17381 3.03134 D11 -1.36468 0.00146 0.00000 0.15507 0.15552 -1.20916 D12 0.83613 0.00204 0.00000 0.13254 0.13269 0.96882 D13 -1.35699 0.00187 0.00000 0.15649 0.15618 -1.20081 D14 0.70399 0.00116 0.00000 0.13692 0.13789 0.84188 D15 2.90480 0.00173 0.00000 0.11438 0.11506 3.01986 D16 -0.03549 0.00073 0.00000 0.01230 0.01261 -0.02288 D17 -3.09504 -0.00035 0.00000 -0.02331 -0.02428 -3.11932 D18 -3.05762 0.00069 0.00000 -0.00580 -0.00469 -3.06231 D19 0.16601 -0.00040 0.00000 -0.04141 -0.04158 0.12444 D20 -2.80088 0.00180 0.00000 -0.11492 -0.11260 -2.91347 D21 1.49412 0.00172 0.00000 -0.12477 -0.12395 1.37017 D22 -0.58794 0.00257 0.00000 -0.11373 -0.11112 -0.69906 D23 0.42058 0.00071 0.00000 -0.14920 -0.14830 0.27228 D24 -1.56761 0.00063 0.00000 -0.15905 -0.15965 -1.72726 D25 2.63352 0.00147 0.00000 -0.14801 -0.14682 2.48669 D26 0.04311 -0.00166 0.00000 0.25139 0.25174 0.29485 D27 -2.13947 -0.00096 0.00000 0.29477 0.29573 -1.84374 D28 2.11357 -0.00094 0.00000 0.30072 0.30034 2.41392 D29 2.25433 -0.00129 0.00000 0.26106 0.26100 2.51533 D30 0.07175 -0.00059 0.00000 0.30444 0.30499 0.37674 D31 -1.95839 -0.00057 0.00000 0.31040 0.30960 -1.64879 D32 -2.03284 -0.00087 0.00000 0.25791 0.25897 -1.77387 D33 2.06776 -0.00016 0.00000 0.30129 0.30296 2.37072 D34 0.03762 -0.00014 0.00000 0.30725 0.30757 0.34519 D35 0.82211 -0.00045 0.00000 -0.25224 -0.25237 0.56974 D36 3.02476 -0.00211 0.00000 -0.30297 -0.30380 2.72095 D37 -1.22366 -0.00221 0.00000 -0.30995 -0.30919 -1.53285 D38 -1.17864 -0.00074 0.00000 -0.29640 -0.29581 -1.47444 D39 1.02401 -0.00241 0.00000 -0.34713 -0.34724 0.67677 D40 3.05879 -0.00251 0.00000 -0.35410 -0.35263 2.70616 D41 3.04892 -0.00086 0.00000 -0.28713 -0.28768 2.76123 D42 -1.03162 -0.00252 0.00000 -0.33786 -0.33912 -1.37074 D43 1.00315 -0.00262 0.00000 -0.34483 -0.34451 0.65865 Item Value Threshold Converged? Maximum Force 0.003759 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.602263 0.001800 NO RMS Displacement 0.136842 0.001200 NO Predicted change in Energy=-2.707902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.382595 1.370627 1.356607 2 6 0 -0.308470 1.368765 -0.794680 3 6 0 0.102701 0.738041 0.516219 4 1 0 0.452982 1.167575 -1.565727 5 1 0 -0.397223 2.457785 -0.721276 6 6 0 -0.001615 -0.590466 0.642126 7 1 0 0.210689 -1.088076 1.586124 8 6 0 -0.364747 -1.422399 -0.562383 9 1 0 -0.639462 -2.445019 -0.278869 10 1 0 0.546951 -1.528119 -1.170434 11 6 0 -1.651070 0.720960 -1.213706 12 1 0 -2.344138 0.845375 -0.372860 13 1 0 -2.107036 1.220427 -2.077316 14 6 0 -1.460200 -0.782632 -1.478751 15 1 0 -2.419087 -1.296943 -1.347969 16 1 0 -1.164564 -0.939893 -2.523145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.259559 0.000000 3 C 1.088465 1.511731 0.000000 4 H 2.930224 1.102179 2.154459 0.000000 5 H 2.471361 1.095094 2.176887 1.760848 0.000000 6 C 2.122259 2.448909 1.338531 2.858667 3.362619 7 H 2.475369 3.460321 2.119212 3.883404 4.273966 8 C 3.470163 2.801379 2.459551 2.895400 3.883571 9 H 4.275341 3.862715 3.363754 3.987515 4.928681 10 H 3.849113 3.043825 2.859657 2.726142 4.120757 11 C 3.341312 1.548486 2.463462 2.179545 2.197994 12 H 3.271394 2.143785 2.605571 3.057879 2.551811 13 H 4.244130 2.214045 3.441229 2.611170 2.508656 14 C 4.008949 2.534353 2.955505 2.733338 3.493421 15 H 4.720178 3.444827 3.738418 3.790784 4.310297 16 H 4.773330 3.008387 3.695830 2.823921 3.921704 6 7 8 9 10 6 C 0.000000 7 H 1.088035 0.000000 8 C 1.508250 2.249218 0.000000 9 H 2.166668 2.458099 1.096176 0.000000 10 H 2.113171 2.811640 1.100953 1.744469 0.000000 11 C 2.807963 3.818090 2.583183 3.452636 3.145079 12 H 2.929036 3.755395 3.016074 3.706946 3.824655 13 H 3.886836 4.911397 3.509290 4.338626 3.926905 14 C 2.581185 3.504087 1.564944 2.208361 2.163207 15 H 3.209947 3.945662 2.202997 2.372366 2.980326 16 H 3.390206 4.335825 2.171890 2.752801 2.259452 11 12 13 14 15 11 C 0.000000 12 H 1.096743 0.000000 13 H 1.096901 1.761264 0.000000 14 C 1.538658 2.157486 2.188360 0.000000 15 H 2.163287 2.354990 2.639408 1.095939 0.000000 16 H 2.170196 3.033530 2.398749 1.096764 1.755663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.485751 0.393389 -0.406609 2 6 0 0.922188 -1.019978 0.407806 3 6 0 1.448481 0.307597 -0.088068 4 1 0 0.706886 -0.961409 1.487164 5 1 0 1.649090 -1.828781 0.278651 6 6 0 0.584451 1.319829 -0.231248 7 1 0 0.894696 2.273633 -0.652943 8 6 0 -0.834307 1.156894 0.253931 9 1 0 -1.484605 1.953957 -0.124756 10 1 0 -0.821055 1.291913 1.346492 11 6 0 -0.387844 -1.311038 -0.364793 12 1 0 -0.151284 -1.247605 -1.433839 13 1 0 -0.766370 -2.324408 -0.183153 14 6 0 -1.452960 -0.252163 -0.030458 15 1 0 -2.176312 -0.195699 -0.851832 16 1 0 -2.016857 -0.561831 0.857809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6962271 4.5372653 2.6303600 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7398652852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 0.004912 -0.000406 0.027461 Ang= 3.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637893403 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000756792 -0.000300005 -0.000361260 2 6 -0.001502804 0.000074305 0.000012128 3 6 -0.002287014 -0.000554903 0.000453795 4 1 -0.000787850 0.001241375 -0.000957629 5 1 -0.000285930 0.000090623 0.001472285 6 6 0.000710456 0.002307424 0.000248716 7 1 0.000962045 -0.000353083 -0.000224165 8 6 0.000751021 -0.002498973 -0.002357140 9 1 -0.001238921 0.000951000 0.000720613 10 1 0.000115409 -0.001228274 0.000353833 11 6 0.001510061 -0.000115145 0.002170291 12 1 -0.000775917 0.001549460 -0.000811774 13 1 0.002143690 -0.000516670 -0.001268986 14 6 0.000201778 0.000025240 0.000311266 15 1 0.000307155 -0.000697323 0.000553833 16 1 -0.000579971 0.000024949 -0.000315805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498973 RMS 0.001086859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129718 RMS 0.000657156 Search for a saddle point. Step number 89 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 54 71 78 80 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00003 0.00626 0.01045 0.01313 0.02067 Eigenvalues --- 0.03154 0.03289 0.04248 0.04748 0.04939 Eigenvalues --- 0.05418 0.05808 0.06471 0.07754 0.08247 Eigenvalues --- 0.08420 0.09000 0.09641 0.10018 0.11662 Eigenvalues --- 0.11943 0.15577 0.15941 0.19067 0.20092 Eigenvalues --- 0.21860 0.23951 0.25267 0.26484 0.36015 Eigenvalues --- 0.36021 0.36183 0.36207 0.36250 0.36295 Eigenvalues --- 0.37226 0.37244 0.37295 0.37309 0.38227 Eigenvalues --- 0.40988 0.505201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D30 D31 D32 1 0.26300 0.26124 0.26079 0.25902 0.25383 D29 D27 D28 D26 D24 1 0.25162 0.23751 0.23574 0.22834 -0.20117 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00257 -0.00017 -0.00118 0.00003 2 R2 0.06184 0.00062 -0.00341 0.00626 3 R3 0.00141 -0.00022 0.00199 0.01045 4 R4 0.00027 -0.00029 0.00065 0.01313 5 R5 -0.23978 0.01061 0.00028 0.02067 6 R6 -0.04554 0.00255 0.00020 0.03154 7 R7 -0.00267 -0.00077 -0.00025 0.03289 8 R8 0.06416 -0.00419 -0.00007 0.04248 9 R9 0.00052 -0.00176 -0.00007 0.04748 10 R10 0.00113 -0.00009 0.00015 0.04939 11 R11 -0.25500 -0.00309 -0.00013 0.05418 12 R12 0.00615 -0.00172 0.00064 0.05808 13 R13 0.00619 -0.00060 -0.00081 0.06471 14 R14 -0.02564 0.00495 0.00063 0.07754 15 R15 0.00597 -0.00024 -0.00015 0.08247 16 R16 0.00616 -0.00065 0.00004 0.08420 17 A1 -0.09780 -0.00171 0.00006 0.09000 18 A2 -0.04347 0.00764 0.00015 0.09641 19 A3 0.04880 -0.00431 -0.00061 0.10018 20 A4 -0.05892 0.00189 0.00056 0.11662 21 A5 0.17866 0.00085 -0.00041 0.11943 22 A6 -0.02278 -0.00440 0.00029 0.15577 23 A7 0.00482 0.00615 -0.00019 0.15941 24 A8 0.02065 0.00934 0.00089 0.19067 25 A9 -0.02619 -0.01685 -0.00018 0.20092 26 A10 0.01786 0.01234 -0.00239 0.21860 27 A11 -0.02153 -0.03709 -0.00261 0.23951 28 A12 0.00328 0.02513 0.00116 0.25267 29 A13 -0.04606 0.02383 -0.00046 0.26484 30 A14 -0.09096 -0.00511 -0.00030 0.36015 31 A15 0.03340 -0.01474 0.00001 0.36021 32 A16 -0.06846 0.00763 -0.00022 0.36183 33 A17 0.00730 0.00319 -0.00007 0.36207 34 A18 0.16176 -0.01516 -0.00017 0.36250 35 A19 0.13617 -0.00971 -0.00037 0.36295 36 A20 0.02659 0.00437 -0.00011 0.37226 37 A21 0.02413 0.00396 -0.00020 0.37244 38 A22 -0.08180 0.00078 0.00005 0.37295 39 A23 -0.07526 -0.00826 0.00020 0.37309 40 A24 -0.03099 0.00749 -0.00103 0.38227 41 A25 0.02548 -0.01128 0.00137 0.40988 42 A26 0.17032 0.00589 -0.00012 0.50520 43 A27 0.00711 -0.00680 0.000001000.00000 44 A28 0.00324 -0.00423 0.000001000.00000 45 A29 -0.02002 0.01533 0.000001000.00000 46 A30 -0.20051 0.00206 0.000001000.00000 47 D1 -0.27849 0.08299 0.000001000.00000 48 D2 -0.28516 0.06845 0.000001000.00000 49 D3 -0.11208 0.07689 0.000001000.00000 50 D4 -0.11876 0.06235 0.000001000.00000 51 D5 -0.08961 0.08053 0.000001000.00000 52 D6 -0.09628 0.06599 0.000001000.00000 53 D7 0.05028 0.00081 0.000001000.00000 54 D8 0.05018 -0.00184 0.000001000.00000 55 D9 0.04762 0.01423 0.000001000.00000 56 D10 0.06052 -0.00326 0.000001000.00000 57 D11 0.06043 -0.00591 0.000001000.00000 58 D12 0.05786 0.01016 0.000001000.00000 59 D13 0.08588 -0.00305 0.000001000.00000 60 D14 0.08579 -0.00571 0.000001000.00000 61 D15 0.08322 0.01037 0.000001000.00000 62 D16 0.03271 -0.00125 0.000001000.00000 63 D17 0.04265 -0.01153 0.000001000.00000 64 D18 0.04053 0.01379 0.000001000.00000 65 D19 0.05047 0.00351 0.000001000.00000 66 D20 0.03567 -0.17284 0.000001000.00000 67 D21 0.19387 -0.19140 0.000001000.00000 68 D22 0.03393 -0.16021 0.000001000.00000 69 D23 0.04499 -0.18261 0.000001000.00000 70 D24 0.20320 -0.20117 0.000001000.00000 71 D25 0.04326 -0.16998 0.000001000.00000 72 D26 -0.03554 0.22834 0.000001000.00000 73 D27 -0.18292 0.23751 0.000001000.00000 74 D28 -0.03957 0.23574 0.000001000.00000 75 D29 -0.06496 0.25162 0.000001000.00000 76 D30 -0.21234 0.26079 0.000001000.00000 77 D31 -0.06899 0.25902 0.000001000.00000 78 D32 -0.05203 0.25383 0.000001000.00000 79 D33 -0.19942 0.26300 0.000001000.00000 80 D34 -0.05606 0.26124 0.000001000.00000 81 D35 0.01926 -0.16019 0.000001000.00000 82 D36 0.25816 -0.16349 0.000001000.00000 83 D37 0.00729 -0.15475 0.000001000.00000 84 D38 -0.11483 -0.14583 0.000001000.00000 85 D39 0.12407 -0.14913 0.000001000.00000 86 D40 -0.12680 -0.14039 0.000001000.00000 87 D41 0.04895 -0.14609 0.000001000.00000 88 D42 0.28786 -0.14939 0.000001000.00000 89 D43 0.03699 -0.14065 0.000001000.00000 RFO step: Lambda0=1.190561047D-03 Lambda=-1.88699516D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09561309 RMS(Int)= 0.01917163 Iteration 2 RMS(Cart)= 0.01710753 RMS(Int)= 0.00168614 Iteration 3 RMS(Cart)= 0.00025192 RMS(Int)= 0.00166841 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00166841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05690 -0.00026 0.00000 -0.00093 -0.00093 2.05597 R2 2.85676 -0.00013 0.00000 -0.00265 -0.00154 2.85522 R3 2.08282 -0.00010 0.00000 0.00011 0.00011 2.08292 R4 2.06943 0.00021 0.00000 0.00111 0.00111 2.07054 R5 2.92621 -0.00213 0.00000 -0.00652 -0.00606 2.92015 R6 2.52946 -0.00013 0.00000 -0.00091 0.00035 2.52980 R7 2.05609 0.00016 0.00000 0.00013 0.00013 2.05622 R8 2.85018 0.00170 0.00000 -0.00203 -0.00187 2.84831 R9 2.07147 -0.00039 0.00000 -0.00244 -0.00244 2.06903 R10 2.08050 0.00002 0.00000 0.00042 0.00042 2.08092 R11 2.95732 -0.00012 0.00000 -0.00848 -0.00994 2.94738 R12 2.07254 0.00004 0.00000 -0.00092 -0.00092 2.07163 R13 2.07284 -0.00013 0.00000 -0.00034 -0.00034 2.07250 R14 2.90764 0.00138 0.00000 0.01431 0.01299 2.92063 R15 2.07103 0.00013 0.00000 0.00051 0.00051 2.07153 R16 2.07258 0.00014 0.00000 -0.00037 -0.00037 2.07222 A1 1.92044 0.00057 0.00000 0.00990 0.00968 1.93012 A2 1.95932 -0.00002 0.00000 -0.00828 -0.00715 1.95217 A3 1.87123 -0.00056 0.00000 0.00950 0.00795 1.87918 A4 1.85919 -0.00008 0.00000 0.00014 -0.00007 1.85912 A5 1.91063 -0.00057 0.00000 -0.00139 -0.00137 1.90927 A6 1.94324 0.00066 0.00000 -0.00974 -0.00901 1.93423 A7 2.09091 0.00000 0.00000 0.00135 0.00224 2.09315 A8 2.12261 -0.00032 0.00000 0.00273 0.00360 2.12622 A9 2.06515 0.00034 0.00000 -0.00211 -0.00411 2.06104 A10 2.11803 -0.00030 0.00000 0.00703 0.00836 2.12639 A11 2.08415 0.00116 0.00000 -0.02119 -0.02382 2.06032 A12 2.08014 -0.00084 0.00000 0.01452 0.01582 2.09595 A13 1.94804 0.00025 0.00000 0.01349 0.01550 1.96355 A14 1.86990 0.00045 0.00000 0.00373 0.00520 1.87510 A15 1.99399 -0.00138 0.00000 -0.01894 -0.02508 1.96890 A16 1.83464 -0.00009 0.00000 0.00984 0.00901 1.84365 A17 1.93628 0.00042 0.00000 -0.00386 -0.00120 1.93508 A18 1.87080 0.00047 0.00000 -0.00215 -0.00130 1.86949 A19 1.86815 -0.00064 0.00000 -0.00344 -0.00208 1.86606 A20 1.96381 -0.00094 0.00000 -0.02356 -0.02178 1.94203 A21 1.92610 0.00159 0.00000 0.02986 0.02412 1.95022 A22 1.86427 0.00042 0.00000 0.00333 0.00240 1.86667 A23 1.89791 -0.00010 0.00000 0.00810 0.00884 1.90675 A24 1.94004 -0.00037 0.00000 -0.01386 -0.01122 1.92882 A25 1.96650 0.00005 0.00000 0.00457 -0.00400 1.96250 A26 1.92915 -0.00023 0.00000 -0.00834 -0.00593 1.92322 A27 1.88630 -0.00007 0.00000 -0.00017 0.00240 1.88870 A28 1.90657 0.00009 0.00000 -0.01244 -0.00994 1.89663 A29 1.91515 0.00020 0.00000 0.01779 0.02033 1.93548 A30 1.85687 -0.00004 0.00000 -0.00127 -0.00251 1.85436 D1 1.94541 -0.00009 0.00000 0.01136 0.01165 1.95705 D2 -1.29644 0.00015 0.00000 0.03340 0.03336 -1.26308 D3 -0.12190 -0.00036 0.00000 0.00989 0.00991 -0.11199 D4 2.91944 -0.00012 0.00000 0.03193 0.03162 2.95106 D5 -2.26130 -0.00078 0.00000 0.02078 0.02025 -2.24105 D6 0.78004 -0.00054 0.00000 0.04282 0.04196 0.82201 D7 0.94855 0.00116 0.00000 0.10655 0.10700 1.05554 D8 2.99123 0.00075 0.00000 0.09537 0.09678 3.08802 D9 -1.11397 0.00079 0.00000 0.08254 0.08405 -1.02992 D10 3.03134 0.00120 0.00000 0.12314 0.12251 -3.12934 D11 -1.20916 0.00080 0.00000 0.11196 0.11229 -1.09686 D12 0.96882 0.00083 0.00000 0.09913 0.09957 1.06839 D13 -1.20081 0.00115 0.00000 0.11657 0.11621 -1.08460 D14 0.84188 0.00074 0.00000 0.10539 0.10600 0.94787 D15 3.01986 0.00078 0.00000 0.09256 0.09327 3.11312 D16 -0.02288 0.00031 0.00000 0.00876 0.00899 -0.01389 D17 -3.11932 -0.00002 0.00000 -0.00114 -0.00165 -3.12097 D18 -3.06231 0.00005 0.00000 -0.01360 -0.01306 -3.07537 D19 0.12444 -0.00028 0.00000 -0.02351 -0.02370 0.10074 D20 -2.91347 0.00127 0.00000 -0.10583 -0.10440 -3.01788 D21 1.37017 0.00099 0.00000 -0.12676 -0.12664 1.24354 D22 -0.69906 0.00091 0.00000 -0.11532 -0.11375 -0.81281 D23 0.27228 0.00094 0.00000 -0.11535 -0.11468 0.15760 D24 -1.72726 0.00065 0.00000 -0.13627 -0.13691 -1.86417 D25 2.48669 0.00058 0.00000 -0.12484 -0.12403 2.36267 D26 0.29485 -0.00024 0.00000 0.22949 0.22891 0.52376 D27 -1.84374 -0.00022 0.00000 0.24849 0.24878 -1.59496 D28 2.41392 -0.00001 0.00000 0.25466 0.25365 2.66756 D29 2.51533 -0.00067 0.00000 0.22910 0.22865 2.74398 D30 0.37674 -0.00066 0.00000 0.24809 0.24852 0.62526 D31 -1.64879 -0.00044 0.00000 0.25427 0.25338 -1.39541 D32 -1.77387 -0.00030 0.00000 0.23760 0.23800 -1.53588 D33 2.37072 -0.00028 0.00000 0.25660 0.25787 2.62859 D34 0.34519 -0.00007 0.00000 0.26277 0.26273 0.60792 D35 0.56974 -0.00030 0.00000 -0.20854 -0.20850 0.36124 D36 2.72095 -0.00050 0.00000 -0.22516 -0.22588 2.49507 D37 -1.53285 -0.00038 0.00000 -0.22372 -0.22319 -1.75604 D38 -1.47444 -0.00038 0.00000 -0.22622 -0.22561 -1.70005 D39 0.67677 -0.00057 0.00000 -0.24284 -0.24299 0.43378 D40 2.70616 -0.00046 0.00000 -0.24141 -0.24030 2.46586 D41 2.76123 -0.00062 0.00000 -0.22717 -0.22734 2.53389 D42 -1.37074 -0.00081 0.00000 -0.24379 -0.24472 -1.61546 D43 0.65865 -0.00070 0.00000 -0.24235 -0.24203 0.41662 Item Value Threshold Converged? Maximum Force 0.002130 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.462351 0.001800 NO RMS Displacement 0.109428 0.001200 NO Predicted change in Energy= 1.168390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.301230 1.344413 1.403778 2 6 0 -0.291420 1.355585 -0.776929 3 6 0 0.064814 0.718400 0.545931 4 1 0 0.494841 1.161786 -1.524699 5 1 0 -0.381020 2.444453 -0.694108 6 6 0 -0.011393 -0.614514 0.644357 7 1 0 0.172177 -1.132059 1.583728 8 6 0 -0.318168 -1.400991 -0.604312 9 1 0 -0.481439 -2.464245 -0.400334 10 1 0 0.572859 -1.356072 -1.249787 11 6 0 -1.620633 0.729883 -1.256068 12 1 0 -2.373575 0.956649 -0.492239 13 1 0 -1.963624 1.191176 -2.190071 14 6 0 -1.505874 -0.802725 -1.419205 15 1 0 -2.450298 -1.260918 -1.103304 16 1 0 -1.370172 -1.074811 -2.472780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.259832 0.000000 3 C 1.087973 1.510915 0.000000 4 H 2.940547 1.102236 2.160793 0.000000 5 H 2.465092 1.095683 2.171571 1.761320 0.000000 6 C 2.124111 2.445354 1.338714 2.848915 3.359373 7 H 2.486352 3.460635 2.124323 3.876616 4.276213 8 C 3.457358 2.762105 2.441629 2.841816 3.847005 9 H 4.286405 3.843050 3.364972 3.919874 4.918506 10 H 3.795762 2.885075 2.790367 2.534022 3.957607 11 C 3.338561 1.545278 2.467400 2.175760 2.189107 12 H 3.301489 2.139058 2.660884 3.055465 2.494913 13 H 4.250741 2.195512 3.438574 2.547084 2.512618 14 C 3.980585 2.558460 2.939837 2.805938 3.512154 15 H 4.543580 3.407839 3.600482 3.836784 4.263699 16 H 4.865587 3.153798 3.793074 3.062596 4.065380 6 7 8 9 10 6 C 0.000000 7 H 1.088103 0.000000 8 C 1.507259 2.258380 0.000000 9 H 2.175736 2.477587 1.094885 0.000000 10 H 2.116374 2.870459 1.101174 1.749617 0.000000 11 C 2.829959 3.839979 2.581051 3.497498 3.026987 12 H 3.056192 3.892710 3.129812 3.910388 3.821521 13 H 3.886606 4.919413 3.455646 4.331527 3.715690 14 C 2.554835 3.455709 1.559685 2.201865 2.157782 15 H 3.069270 3.756877 2.194218 2.412170 3.028199 16 H 3.431427 4.340204 2.168935 2.648661 2.313047 11 12 13 14 15 11 C 0.000000 12 H 1.096257 0.000000 13 H 1.096720 1.762298 0.000000 14 C 1.545533 2.169693 2.186186 0.000000 15 H 2.162169 2.301497 2.725927 1.096209 0.000000 16 H 2.190899 3.009350 2.359408 1.096570 1.754073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.475187 0.289753 -0.490349 2 6 0 0.887167 -1.039214 0.414571 3 6 0 1.449226 0.253165 -0.130140 4 1 0 0.702226 -0.955298 1.497936 5 1 0 1.583117 -1.874897 0.281131 6 6 0 0.625742 1.303232 -0.236857 7 1 0 0.949602 2.244155 -0.677026 8 6 0 -0.770250 1.168120 0.315214 9 1 0 -1.402293 2.028322 0.071602 10 1 0 -0.691309 1.159461 1.413520 11 6 0 -0.447540 -1.314168 -0.314019 12 1 0 -0.215765 -1.402535 -1.381844 13 1 0 -0.881973 -2.271230 -0.000819 14 6 0 -1.460530 -0.165607 -0.105860 15 1 0 -2.024820 -0.022774 -1.034756 16 1 0 -2.196861 -0.428127 0.663144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6977034 4.5459250 2.6481580 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9668863721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.000446 -0.000422 0.020895 Ang= 2.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638148552 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000384589 0.000014504 -0.000037809 2 6 -0.000380535 0.000891889 0.001055791 3 6 -0.000637039 -0.000702815 0.000505852 4 1 -0.000068069 0.000670969 -0.000011356 5 1 -0.000218037 -0.000168020 0.000572213 6 6 0.001013154 0.001671901 0.000103368 7 1 0.000626324 -0.000151603 -0.000332000 8 6 -0.000145764 -0.000948923 -0.002454097 9 1 -0.001237505 0.000166467 0.001014743 10 1 0.000094868 -0.001312118 0.000076593 11 6 -0.000068173 0.000652921 -0.001320008 12 1 -0.000642127 0.000464682 -0.000971608 13 1 0.000678022 0.000263268 -0.000260846 14 6 -0.000257870 -0.001053128 0.001863222 15 1 0.000793541 -0.001290180 0.000423755 16 1 0.000064621 0.000830186 -0.000227812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454097 RMS 0.000817197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001852908 RMS 0.000511679 Search for a saddle point. Step number 90 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 46 47 53 59 70 72 81 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00047 0.00444 0.00985 0.01325 0.02072 Eigenvalues --- 0.03173 0.03256 0.04215 0.04734 0.04898 Eigenvalues --- 0.05361 0.05918 0.06357 0.07796 0.08289 Eigenvalues --- 0.08487 0.09028 0.09468 0.10038 0.11517 Eigenvalues --- 0.12001 0.15567 0.15975 0.19023 0.20244 Eigenvalues --- 0.21901 0.24072 0.25140 0.26557 0.36015 Eigenvalues --- 0.36021 0.36181 0.36207 0.36250 0.36295 Eigenvalues --- 0.37224 0.37244 0.37294 0.37308 0.37942 Eigenvalues --- 0.40899 0.505121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D34 D30 D31 D27 1 0.25248 0.24947 0.24487 0.24185 0.23728 D32 D28 D29 D26 D36 1 0.23694 0.23427 0.22932 0.22174 -0.20003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00258 -0.00010 -0.00074 0.00047 2 R2 0.06724 0.00153 -0.00264 0.00444 3 R3 0.00210 0.00042 0.00148 0.00985 4 R4 0.00089 -0.00085 0.00040 0.01325 5 R5 -0.26259 0.00716 0.00041 0.02072 6 R6 -0.04642 0.00239 0.00015 0.03173 7 R7 -0.00254 -0.00070 0.00087 0.03256 8 R8 0.06907 -0.00427 0.00089 0.04215 9 R9 0.00067 -0.00073 -0.00031 0.04734 10 R10 0.00182 0.00041 -0.00039 0.04898 11 R11 -0.27648 -0.01242 -0.00070 0.05361 12 R12 0.00698 -0.00091 0.00030 0.05918 13 R13 0.00710 0.00011 0.00108 0.06357 14 R14 -0.02663 0.01208 -0.00077 0.07796 15 R15 0.00696 -0.00010 0.00066 0.08289 16 R16 0.00706 -0.00050 -0.00004 0.08487 17 A1 -0.10307 -0.00440 0.00023 0.09028 18 A2 -0.04670 0.00639 0.00005 0.09468 19 A3 0.04773 0.00180 0.00041 0.10038 20 A4 -0.06370 0.00043 0.00040 0.11517 21 A5 0.19194 -0.00122 0.00019 0.12001 22 A6 -0.02189 -0.00325 0.00023 0.15567 23 A7 0.00472 0.00546 -0.00018 0.15975 24 A8 0.02151 0.00825 -0.00075 0.19023 25 A9 -0.02668 -0.01372 0.00009 0.20244 26 A10 0.01952 0.01054 -0.00040 0.21901 27 A11 -0.02443 -0.03098 0.00041 0.24072 28 A12 0.00462 0.02122 0.00203 0.25140 29 A13 -0.04523 0.01973 -0.00090 0.26557 30 A14 -0.09658 0.00368 0.00012 0.36015 31 A15 0.03337 -0.02734 -0.00007 0.36021 32 A16 -0.07226 0.00792 -0.00009 0.36181 33 A17 0.00612 0.00346 -0.00003 0.36207 34 A18 0.17577 -0.00636 0.00000 0.36250 35 A19 0.14605 -0.00348 0.00019 0.36295 36 A20 0.03048 -0.00454 -0.00009 0.37224 37 A21 0.02401 0.00390 0.00016 0.37244 38 A22 -0.08764 -0.00159 -0.00003 0.37294 39 A23 -0.08030 -0.00446 0.00005 0.37308 40 A24 -0.03454 0.00939 -0.00026 0.37942 41 A25 0.02718 -0.01561 0.00144 0.40899 42 A26 0.17899 -0.00291 0.00020 0.50512 43 A27 0.01473 0.00205 0.000001000.00000 44 A28 -0.00643 -0.00221 0.000001000.00000 45 A29 -0.02369 0.01687 0.000001000.00000 46 A30 -0.20146 0.00287 0.000001000.00000 47 D1 -0.28651 0.05938 0.000001000.00000 48 D2 -0.29188 0.05965 0.000001000.00000 49 D3 -0.10822 0.05762 0.000001000.00000 50 D4 -0.11360 0.05789 0.000001000.00000 51 D5 -0.08377 0.05646 0.000001000.00000 52 D6 -0.08915 0.05673 0.000001000.00000 53 D7 0.04931 0.04956 0.000001000.00000 54 D8 0.04615 0.04319 0.000001000.00000 55 D9 0.04149 0.05496 0.000001000.00000 56 D10 0.06350 0.04463 0.000001000.00000 57 D11 0.06034 0.03826 0.000001000.00000 58 D12 0.05567 0.05003 0.000001000.00000 59 D13 0.08942 0.04250 0.000001000.00000 60 D14 0.08626 0.03613 0.000001000.00000 61 D15 0.08159 0.04790 0.000001000.00000 62 D16 0.03037 0.00648 0.000001000.00000 63 D17 0.04001 -0.02014 0.000001000.00000 64 D18 0.03671 0.00635 0.000001000.00000 65 D19 0.04634 -0.02027 0.000001000.00000 66 D20 0.02487 -0.12163 0.000001000.00000 67 D21 0.19659 -0.14434 0.000001000.00000 68 D22 0.02329 -0.12311 0.000001000.00000 69 D23 0.03401 -0.14757 0.000001000.00000 70 D24 0.20573 -0.17029 0.000001000.00000 71 D25 0.03243 -0.14906 0.000001000.00000 72 D26 -0.01674 0.22174 0.000001000.00000 73 D27 -0.15387 0.23728 0.000001000.00000 74 D28 -0.01849 0.23427 0.000001000.00000 75 D29 -0.04603 0.22932 0.000001000.00000 76 D30 -0.18315 0.24487 0.000001000.00000 77 D31 -0.04778 0.24185 0.000001000.00000 78 D32 -0.02990 0.23694 0.000001000.00000 79 D33 -0.16702 0.25248 0.000001000.00000 80 D34 -0.03165 0.24947 0.000001000.00000 81 D35 0.00549 -0.18449 0.000001000.00000 82 D36 0.24580 -0.20003 0.000001000.00000 83 D37 -0.01549 -0.18830 0.000001000.00000 84 D38 -0.13849 -0.17971 0.000001000.00000 85 D39 0.10182 -0.19525 0.000001000.00000 86 D40 -0.15947 -0.18352 0.000001000.00000 87 D41 0.03699 -0.18060 0.000001000.00000 88 D42 0.27730 -0.19614 0.000001000.00000 89 D43 0.01601 -0.18441 0.000001000.00000 RFO step: Lambda0=1.007529753D-03 Lambda=-1.50759130D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10156139 RMS(Int)= 0.05119723 Iteration 2 RMS(Cart)= 0.04804506 RMS(Int)= 0.00356594 Iteration 3 RMS(Cart)= 0.00172140 RMS(Int)= 0.00320474 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00320474 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00320474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05597 0.00006 0.00000 0.00007 0.00007 2.05605 R2 2.85522 0.00041 0.00000 -0.00129 0.00020 2.85541 R3 2.08292 -0.00015 0.00000 -0.00056 -0.00056 2.08236 R4 2.07054 -0.00011 0.00000 -0.00025 -0.00025 2.07029 R5 2.92015 0.00067 0.00000 0.01024 0.01080 2.93095 R6 2.52980 0.00003 0.00000 -0.00050 0.00184 2.53164 R7 2.05622 -0.00011 0.00000 -0.00064 -0.00064 2.05558 R8 2.84831 0.00128 0.00000 0.00033 0.00104 2.84935 R9 2.06903 0.00022 0.00000 0.00041 0.00041 2.06944 R10 2.08092 -0.00003 0.00000 0.00042 0.00042 2.08134 R11 2.94738 -0.00075 0.00000 -0.02171 -0.02404 2.92334 R12 2.07163 -0.00014 0.00000 -0.00157 -0.00157 2.07006 R13 2.07250 0.00012 0.00000 0.00032 0.00032 2.07283 R14 2.92063 0.00185 0.00000 0.02474 0.02235 2.94299 R15 2.07153 -0.00002 0.00000 -0.00043 -0.00043 2.07111 R16 2.07222 0.00001 0.00000 -0.00070 -0.00070 2.07152 A1 1.93012 -0.00032 0.00000 -0.01174 -0.01131 1.91881 A2 1.95217 0.00010 0.00000 0.00264 0.00470 1.95687 A3 1.87918 0.00015 0.00000 0.02986 0.02574 1.90492 A4 1.85912 -0.00002 0.00000 -0.00327 -0.00391 1.85521 A5 1.90927 -0.00008 0.00000 -0.00318 -0.00320 1.90607 A6 1.93423 0.00016 0.00000 -0.01538 -0.01316 1.92107 A7 2.09315 0.00002 0.00000 0.00273 0.00405 2.09720 A8 2.12622 -0.00006 0.00000 0.00416 0.00542 2.13164 A9 2.06104 0.00004 0.00000 -0.00428 -0.00752 2.05352 A10 2.12639 -0.00023 0.00000 0.00795 0.00950 2.13589 A11 2.06032 0.00089 0.00000 -0.02030 -0.02395 2.03637 A12 2.09595 -0.00065 0.00000 0.01341 0.01497 2.11092 A13 1.96355 0.00015 0.00000 0.00817 0.01072 1.97427 A14 1.87510 0.00006 0.00000 0.01610 0.01903 1.89413 A15 1.96890 -0.00048 0.00000 -0.03491 -0.04509 1.92381 A16 1.84365 -0.00001 0.00000 0.01181 0.01039 1.85404 A17 1.93508 0.00007 0.00000 -0.00772 -0.00288 1.93220 A18 1.86949 0.00026 0.00000 0.01111 0.01197 1.88146 A19 1.86606 -0.00007 0.00000 0.00009 0.00435 1.87041 A20 1.94203 -0.00009 0.00000 -0.02152 -0.01817 1.92386 A21 1.95022 0.00001 0.00000 0.02283 0.01006 1.96028 A22 1.86667 -0.00018 0.00000 -0.00825 -0.01027 1.85641 A23 1.90675 -0.00032 0.00000 -0.00693 -0.00429 1.90246 A24 1.92882 0.00061 0.00000 0.01205 0.01693 1.94575 A25 1.96250 0.00064 0.00000 0.00259 -0.01344 1.94907 A26 1.92322 -0.00066 0.00000 -0.02510 -0.02103 1.90218 A27 1.88870 -0.00029 0.00000 0.00527 0.01095 1.89965 A28 1.89663 0.00035 0.00000 0.00165 0.00620 1.90282 A29 1.93548 -0.00031 0.00000 0.01349 0.01805 1.95353 A30 1.85436 0.00023 0.00000 0.00172 -0.00077 1.85359 D1 1.95705 -0.00028 0.00000 -0.00063 0.00013 1.95718 D2 -1.26308 -0.00024 0.00000 0.03644 0.03576 -1.22732 D3 -0.11199 -0.00011 0.00000 0.00953 0.00946 -0.10253 D4 2.95106 -0.00007 0.00000 0.04660 0.04509 2.99616 D5 -2.24105 -0.00047 0.00000 0.00698 0.00533 -2.23571 D6 0.82201 -0.00043 0.00000 0.04405 0.04096 0.86297 D7 1.05554 0.00068 0.00000 0.16818 0.16868 1.22422 D8 3.08802 0.00038 0.00000 0.14687 0.14939 -3.04578 D9 -1.02992 0.00111 0.00000 0.16346 0.16530 -0.86462 D10 -3.12934 0.00034 0.00000 0.16992 0.16851 -2.96082 D11 -1.09686 0.00003 0.00000 0.14860 0.14923 -0.94764 D12 1.06839 0.00077 0.00000 0.16520 0.16513 1.23352 D13 -1.08460 0.00035 0.00000 0.15491 0.15423 -0.93036 D14 0.94787 0.00005 0.00000 0.13360 0.13495 1.08282 D15 3.11312 0.00079 0.00000 0.15019 0.15085 -3.01921 D16 -0.01389 0.00010 0.00000 0.01236 0.01286 -0.00103 D17 -3.12097 -0.00024 0.00000 -0.02312 -0.02461 3.13761 D18 -3.07537 0.00006 0.00000 -0.02538 -0.02344 -3.09881 D19 0.10074 -0.00028 0.00000 -0.06085 -0.06091 0.03983 D20 -3.01788 0.00090 0.00000 -0.07064 -0.06735 -3.08523 D21 1.24354 0.00079 0.00000 -0.09932 -0.09835 1.14519 D22 -0.81281 0.00072 0.00000 -0.10315 -0.09874 -0.91155 D23 0.15760 0.00055 0.00000 -0.10537 -0.10415 0.05345 D24 -1.86417 0.00045 0.00000 -0.13406 -0.13514 -1.99931 D25 2.36267 0.00037 0.00000 -0.13788 -0.13554 2.22713 D26 0.52376 -0.00038 0.00000 0.29110 0.29008 0.81385 D27 -1.59496 -0.00079 0.00000 0.30501 0.30552 -1.28944 D28 2.66756 -0.00055 0.00000 0.31360 0.31176 2.97932 D29 2.74398 -0.00051 0.00000 0.26794 0.26751 3.01149 D30 0.62526 -0.00093 0.00000 0.28185 0.28294 0.90820 D31 -1.39541 -0.00068 0.00000 0.29043 0.28919 -1.10622 D32 -1.53588 -0.00034 0.00000 0.28423 0.28518 -1.25069 D33 2.62859 -0.00076 0.00000 0.29814 0.30062 2.92921 D34 0.60792 -0.00051 0.00000 0.30673 0.30686 0.91478 D35 0.36124 -0.00076 0.00000 -0.31259 -0.31154 0.04970 D36 2.49507 -0.00094 0.00000 -0.34154 -0.34246 2.15261 D37 -1.75604 -0.00062 0.00000 -0.33083 -0.32913 -2.08517 D38 -1.70005 -0.00047 0.00000 -0.32217 -0.32033 -2.02038 D39 0.43378 -0.00065 0.00000 -0.35113 -0.35125 0.08253 D40 2.46586 -0.00033 0.00000 -0.34042 -0.33791 2.12794 D41 2.53389 -0.00042 0.00000 -0.31502 -0.31512 2.21877 D42 -1.61546 -0.00059 0.00000 -0.34398 -0.34604 -1.96150 D43 0.41662 -0.00027 0.00000 -0.33327 -0.33271 0.08391 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.620265 0.001800 NO RMS Displacement 0.144744 0.001200 NO Predicted change in Energy= 6.663264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.194289 1.296431 1.468140 2 6 0 -0.284722 1.348365 -0.742468 3 6 0 0.014307 0.688829 0.583720 4 1 0 0.548792 1.178651 -1.442985 5 1 0 -0.390813 2.434695 -0.648326 6 6 0 -0.002857 -0.649938 0.630343 7 1 0 0.162675 -1.202840 1.552369 8 6 0 -0.269154 -1.369114 -0.667872 9 1 0 -0.325965 -2.456701 -0.553096 10 1 0 0.570494 -1.175432 -1.353840 11 6 0 -1.581225 0.736264 -1.334068 12 1 0 -2.414602 1.081540 -0.712594 13 1 0 -1.762137 1.131697 -2.341082 14 6 0 -1.555893 -0.820882 -1.328816 15 1 0 -2.426495 -1.190474 -0.775074 16 1 0 -1.638390 -1.235081 -2.340391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.262507 0.000000 3 C 1.088013 1.511020 0.000000 4 H 2.934995 1.101940 2.152472 0.000000 5 H 2.473341 1.095551 2.174881 1.758405 0.000000 6 C 2.128173 2.440752 1.339688 2.818997 3.361616 7 H 2.500890 3.460504 2.130424 3.846132 4.287315 8 C 3.447094 2.718547 2.425276 2.785846 3.805804 9 H 4.294421 3.809998 3.361918 3.843551 4.892752 10 H 3.770306 2.733993 2.745716 2.355870 3.801957 11 C 3.364314 1.550993 2.495172 2.178196 2.184488 12 H 3.407065 2.146736 2.781052 3.053621 2.435339 13 H 4.285430 2.187526 3.450559 2.479753 2.538456 14 C 3.920346 2.581726 2.898714 2.905316 3.524097 15 H 4.252671 3.321740 3.366840 3.861501 4.159557 16 H 4.926680 3.325653 3.870822 3.378639 4.229278 6 7 8 9 10 6 C 0.000000 7 H 1.087766 0.000000 8 C 1.507810 2.267949 0.000000 9 H 2.183877 2.498783 1.095101 0.000000 10 H 2.131164 2.934811 1.101396 1.756838 0.000000 11 C 2.876059 3.890094 2.568650 3.518611 2.878344 12 H 3.258529 4.121991 3.257399 4.111811 3.796830 13 H 3.885699 4.930915 3.358970 4.258648 3.426172 14 C 2.505882 3.376476 1.546965 2.188691 2.155888 15 H 2.853314 3.481514 2.167377 2.462688 3.052399 16 H 3.441311 4.289342 2.165661 2.531647 2.419919 11 12 13 14 15 11 C 0.000000 12 H 1.095429 0.000000 13 H 1.096892 1.755050 0.000000 14 C 1.557361 2.176309 2.209023 0.000000 15 H 2.176988 2.272904 2.878581 1.095982 0.000000 16 H 2.214081 2.935807 2.370011 1.096199 1.753088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.451842 -0.129733 -0.607367 2 6 0 0.710771 -1.165515 0.399987 3 6 0 1.457033 0.008879 -0.189142 4 1 0 0.611061 -1.038838 1.490071 5 1 0 1.243062 -2.110889 0.247787 6 6 0 0.830199 1.192506 -0.218679 7 1 0 1.279966 2.078964 -0.660419 8 6 0 -0.547480 1.244306 0.391902 9 1 0 -1.028028 2.222665 0.286381 10 1 0 -0.457738 1.060576 1.474151 11 6 0 -0.701676 -1.241578 -0.236242 12 1 0 -0.570500 -1.552087 -1.278519 13 1 0 -1.294024 -2.027496 0.248144 14 6 0 -1.439119 0.129753 -0.204631 15 1 0 -1.721063 0.407406 -1.226685 16 1 0 -2.372940 0.079325 0.367284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6915197 4.5610511 2.6716256 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1937411571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996078 -0.001525 -0.001501 0.088450 Ang= -10.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.637824175 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000121777 0.000088360 -0.000075839 2 6 -0.001299181 0.000694224 0.000883495 3 6 0.000072784 -0.000976952 0.000567629 4 1 -0.000346394 0.000279854 0.000112786 5 1 -0.000006375 -0.000135593 0.000739639 6 6 0.001888400 0.002981583 -0.001458748 7 1 0.000503901 -0.000161662 -0.000336144 8 6 -0.000147120 -0.002373199 0.000445689 9 1 -0.000774449 0.000047969 0.001511939 10 1 0.000126974 -0.001723043 -0.000164063 11 6 -0.000403193 -0.000518682 0.000037301 12 1 -0.000686054 0.000344635 -0.000588351 13 1 0.001177168 -0.000862415 -0.000324219 14 6 -0.000855284 0.001359968 -0.000318117 15 1 0.000546638 -0.000922329 0.000197616 16 1 0.000080408 0.001877281 -0.001230613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981583 RMS 0.000960528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001668617 RMS 0.000602938 Search for a saddle point. Step number 91 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 73 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00088 0.00540 0.01058 0.01352 0.02080 Eigenvalues --- 0.03169 0.03271 0.04253 0.04712 0.04878 Eigenvalues --- 0.05328 0.06008 0.06338 0.07774 0.08334 Eigenvalues --- 0.08523 0.09075 0.09248 0.10078 0.11230 Eigenvalues --- 0.12075 0.15563 0.16014 0.18857 0.20187 Eigenvalues --- 0.21943 0.24280 0.25074 0.26632 0.36015 Eigenvalues --- 0.36021 0.36182 0.36206 0.36250 0.36295 Eigenvalues --- 0.37222 0.37244 0.37294 0.37308 0.37665 Eigenvalues --- 0.40893 0.504891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D39 D43 D40 D36 1 0.25318 0.25080 0.24262 0.24024 0.23673 D37 D41 D38 D35 D33 1 0.22618 0.22570 0.22333 0.20926 -0.20573 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00251 0.00011 0.00070 0.00088 2 R2 0.07368 0.00097 -0.00251 0.00540 3 R3 0.00248 0.00068 0.00222 0.01058 4 R4 0.00117 -0.00005 0.00180 0.01352 5 R5 -0.27642 -0.00492 0.00053 0.02080 6 R6 -0.04598 -0.00086 0.00034 0.03169 7 R7 -0.00258 0.00038 0.00065 0.03271 8 R8 0.07082 -0.00019 0.00020 0.04253 9 R9 0.00104 0.00022 -0.00018 0.04712 10 R10 0.00232 -0.00043 -0.00073 0.04878 11 R11 -0.29602 0.01258 -0.00124 0.05328 12 R12 0.00739 0.00023 -0.00007 0.06008 13 R13 0.00782 0.00029 0.00203 0.06338 14 R14 -0.02531 -0.00868 -0.00139 0.07774 15 R15 0.00755 0.00012 0.00035 0.08334 16 R16 0.00761 0.00015 -0.00035 0.08523 17 A1 -0.10980 0.01047 -0.00048 0.09075 18 A2 -0.04872 -0.00325 -0.00035 0.09248 19 A3 0.04969 -0.01998 0.00073 0.10078 20 A4 -0.06746 0.00189 0.00017 0.11230 21 A5 0.20161 0.00704 0.00021 0.12075 22 A6 -0.02102 0.00497 0.00035 0.15563 23 A7 0.00378 -0.00196 0.00018 0.16014 24 A8 0.02108 -0.00388 0.00144 0.18857 25 A9 -0.02495 0.00521 0.00120 0.20187 26 A10 0.02157 -0.00608 -0.00039 0.21943 27 A11 -0.02821 0.01362 0.00023 0.24280 28 A12 0.00665 -0.00744 -0.00049 0.25074 29 A13 -0.04303 -0.00972 0.00128 0.26632 30 A14 -0.09667 -0.01069 0.00009 0.36015 31 A15 0.02767 0.03515 -0.00012 0.36021 32 A16 -0.07374 -0.00693 -0.00035 0.36182 33 A17 0.00480 -0.00532 0.00002 0.36206 34 A18 0.18736 -0.00435 0.00006 0.36250 35 A19 0.15389 -0.00948 0.00025 0.36295 36 A20 0.03399 0.01624 0.00020 0.37222 37 A21 0.02140 -0.00137 -0.00031 0.37244 38 A22 -0.09284 0.00163 -0.00036 0.37294 39 A23 -0.08331 -0.00217 0.00037 0.37308 40 A24 -0.03383 -0.00516 -0.00011 0.37665 41 A25 0.02636 0.01624 0.00062 0.40893 42 A26 0.18416 0.01408 -0.00061 0.50489 43 A27 0.02035 -0.01440 0.000001000.00000 44 A28 -0.00895 -0.00061 0.000001000.00000 45 A29 -0.02430 -0.01384 0.000001000.00000 46 A30 -0.20204 -0.00158 0.000001000.00000 47 D1 -0.29269 -0.00232 0.000001000.00000 48 D2 -0.29434 -0.01879 0.000001000.00000 49 D3 -0.10617 -0.00949 0.000001000.00000 50 D4 -0.10782 -0.02596 0.000001000.00000 51 D5 -0.08178 0.00035 0.000001000.00000 52 D6 -0.08343 -0.01612 0.000001000.00000 53 D7 0.06387 -0.13214 0.000001000.00000 54 D8 0.05674 -0.12707 0.000001000.00000 55 D9 0.05403 -0.12251 0.000001000.00000 56 D10 0.08196 -0.12721 0.000001000.00000 57 D11 0.07483 -0.12214 0.000001000.00000 58 D12 0.07213 -0.11757 0.000001000.00000 59 D13 0.10549 -0.11801 0.000001000.00000 60 D14 0.09836 -0.11294 0.000001000.00000 61 D15 0.09566 -0.10837 0.000001000.00000 62 D16 0.03019 -0.01285 0.000001000.00000 63 D17 0.03438 0.02524 0.000001000.00000 64 D18 0.03236 0.00391 0.000001000.00000 65 D19 0.03654 0.04200 0.000001000.00000 66 D20 0.01495 0.03664 0.000001000.00000 67 D21 0.19597 0.05812 0.000001000.00000 68 D22 0.01074 0.04957 0.000001000.00000 69 D23 0.01910 0.07415 0.000001000.00000 70 D24 0.20012 0.09563 0.000001000.00000 71 D25 0.01489 0.08708 0.000001000.00000 72 D26 0.01917 -0.18252 0.000001000.00000 73 D27 -0.10865 -0.20140 0.000001000.00000 74 D28 0.02064 -0.19932 0.000001000.00000 75 D29 -0.01270 -0.17319 0.000001000.00000 76 D30 -0.14052 -0.19207 0.000001000.00000 77 D31 -0.01123 -0.18998 0.000001000.00000 78 D32 0.00933 -0.18686 0.000001000.00000 79 D33 -0.11848 -0.20573 0.000001000.00000 80 D34 0.01081 -0.20365 0.000001000.00000 81 D35 -0.03738 0.20926 0.000001000.00000 82 D36 0.20341 0.23673 0.000001000.00000 83 D37 -0.06539 0.22618 0.000001000.00000 84 D38 -0.18743 0.22333 0.000001000.00000 85 D39 0.05336 0.25080 0.000001000.00000 86 D40 -0.21544 0.24024 0.000001000.00000 87 D41 -0.00224 0.22570 0.000001000.00000 88 D42 0.23855 0.25318 0.000001000.00000 89 D43 -0.03026 0.24262 0.000001000.00000 RFO step: Lambda0=1.268415955D-03 Lambda=-1.70200133D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10553123 RMS(Int)= 0.09150406 Iteration 2 RMS(Cart)= 0.07472917 RMS(Int)= 0.01630260 Iteration 3 RMS(Cart)= 0.01307362 RMS(Int)= 0.00470935 Iteration 4 RMS(Cart)= 0.00018618 RMS(Int)= 0.00470553 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00470553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 0.00001 0.00000 -0.00015 -0.00015 2.05590 R2 2.85541 -0.00007 0.00000 -0.00668 -0.00465 2.85076 R3 2.08236 -0.00038 0.00000 -0.00229 -0.00229 2.08008 R4 2.07029 -0.00007 0.00000 0.00096 0.00096 2.07125 R5 2.93095 0.00024 0.00000 0.00472 0.00329 2.93424 R6 2.53164 -0.00056 0.00000 -0.00266 0.00092 2.53257 R7 2.05558 -0.00013 0.00000 -0.00034 -0.00034 2.05524 R8 2.84935 0.00069 0.00000 0.00468 0.00595 2.85529 R9 2.06944 0.00015 0.00000 0.00034 0.00034 2.06978 R10 2.08134 -0.00010 0.00000 0.00082 0.00082 2.08216 R11 2.92334 0.00157 0.00000 -0.01686 -0.01806 2.90528 R12 2.07006 0.00030 0.00000 0.00039 0.00039 2.07045 R13 2.07283 -0.00021 0.00000 -0.00105 -0.00105 2.07178 R14 2.94299 -0.00057 0.00000 0.01369 0.01005 2.95303 R15 2.07111 -0.00003 0.00000 -0.00033 -0.00033 2.07078 R16 2.07152 0.00042 0.00000 0.00029 0.00029 2.07180 A1 1.91881 -0.00049 0.00000 -0.02497 -0.02124 1.89757 A2 1.95687 -0.00024 0.00000 -0.00104 0.00161 1.95848 A3 1.90492 0.00072 0.00000 0.05909 0.04816 1.95309 A4 1.85521 0.00017 0.00000 -0.00522 -0.00695 1.84826 A5 1.90607 -0.00047 0.00000 -0.01829 -0.01782 1.88826 A6 1.92107 0.00027 0.00000 -0.01262 -0.00723 1.91384 A7 2.09720 0.00003 0.00000 -0.00225 -0.00104 2.09616 A8 2.13164 0.00023 0.00000 0.00028 0.00151 2.13315 A9 2.05352 -0.00026 0.00000 0.00393 0.00034 2.05386 A10 2.13589 -0.00036 0.00000 0.00237 0.00363 2.13952 A11 2.03637 0.00123 0.00000 0.00308 -0.00230 2.03408 A12 2.11092 -0.00087 0.00000 -0.00563 -0.00408 2.10684 A13 1.97427 0.00016 0.00000 -0.00064 0.00243 1.97670 A14 1.89413 -0.00027 0.00000 0.02502 0.02747 1.92159 A15 1.92381 -0.00041 0.00000 -0.05266 -0.06300 1.86082 A16 1.85404 -0.00015 0.00000 0.01111 0.00951 1.86355 A17 1.93220 0.00074 0.00000 0.00239 0.00731 1.93951 A18 1.88146 -0.00009 0.00000 0.01939 0.01981 1.90126 A19 1.87041 -0.00002 0.00000 0.02585 0.03275 1.90316 A20 1.92386 0.00004 0.00000 -0.04453 -0.03788 1.88598 A21 1.96028 0.00026 0.00000 0.01591 -0.00625 1.95403 A22 1.85641 0.00019 0.00000 -0.00231 -0.00533 1.85108 A23 1.90246 -0.00027 0.00000 0.00777 0.01375 1.91621 A24 1.94575 -0.00020 0.00000 -0.00172 0.00421 1.94996 A25 1.94907 0.00050 0.00000 -0.00550 -0.02716 1.92191 A26 1.90218 -0.00038 0.00000 -0.04198 -0.03647 1.86572 A27 1.89965 0.00037 0.00000 0.03062 0.03836 1.93801 A28 1.90282 -0.00022 0.00000 0.00159 0.00578 1.90860 A29 1.95353 -0.00068 0.00000 0.01008 0.01720 1.97074 A30 1.85359 0.00040 0.00000 0.00389 0.00095 1.85454 D1 1.95718 -0.00005 0.00000 -0.06143 -0.06029 1.89690 D2 -1.22732 -0.00026 0.00000 -0.01073 -0.01264 -1.23996 D3 -0.10253 0.00022 0.00000 -0.03795 -0.03905 -0.14158 D4 2.99616 0.00000 0.00000 0.01274 0.00860 3.00475 D5 -2.23571 -0.00048 0.00000 -0.06257 -0.06595 -2.30167 D6 0.86297 -0.00069 0.00000 -0.01188 -0.01831 0.84466 D7 1.22422 0.00061 0.00000 0.31926 0.31880 1.54302 D8 -3.04578 0.00084 0.00000 0.30785 0.31023 -2.73555 D9 -0.86462 0.00081 0.00000 0.28355 0.28370 -0.58092 D10 -2.96082 0.00016 0.00000 0.31353 0.31075 -2.65007 D11 -0.94764 0.00039 0.00000 0.30212 0.30218 -0.64545 D12 1.23352 0.00036 0.00000 0.27781 0.27565 1.50917 D13 -0.93036 0.00025 0.00000 0.28943 0.28842 -0.64194 D14 1.08282 0.00048 0.00000 0.27802 0.27986 1.36268 D15 -3.01921 0.00045 0.00000 0.25371 0.25332 -2.76588 D16 -0.00103 0.00022 0.00000 0.02647 0.02643 0.02540 D17 3.13761 -0.00031 0.00000 -0.04662 -0.04983 3.08778 D18 -3.09881 0.00045 0.00000 -0.02523 -0.02222 -3.12103 D19 0.03983 -0.00009 0.00000 -0.09832 -0.09849 -0.05866 D20 -3.08523 0.00074 0.00000 0.02703 0.03060 -3.05463 D21 1.14519 0.00101 0.00000 -0.00284 -0.00152 1.14367 D22 -0.91155 0.00151 0.00000 -0.01095 -0.00463 -0.91619 D23 0.05345 0.00021 0.00000 -0.04494 -0.04412 0.00933 D24 -1.99931 0.00048 0.00000 -0.07480 -0.07625 -2.07556 D25 2.22713 0.00098 0.00000 -0.08291 -0.07936 2.14777 D26 0.81385 -0.00141 0.00000 0.27637 0.27352 1.08736 D27 -1.28944 -0.00120 0.00000 0.30575 0.30519 -0.98425 D28 2.97932 -0.00167 0.00000 0.30722 0.30395 -2.99992 D29 3.01149 -0.00097 0.00000 0.23866 0.23751 -3.03419 D30 0.90820 -0.00076 0.00000 0.26803 0.26918 1.17738 D31 -1.10622 -0.00123 0.00000 0.26950 0.26794 -0.83828 D32 -1.25069 -0.00081 0.00000 0.26440 0.26488 -0.98582 D33 2.92921 -0.00060 0.00000 0.29377 0.29655 -3.05743 D34 0.91478 -0.00106 0.00000 0.29524 0.29531 1.21009 D35 0.04970 -0.00029 0.00000 -0.39579 -0.39391 -0.34421 D36 2.15261 -0.00059 0.00000 -0.45066 -0.45168 1.70093 D37 -2.08517 -0.00064 0.00000 -0.43888 -0.43628 -2.52145 D38 -2.02038 -0.00024 0.00000 -0.44285 -0.44026 -2.46064 D39 0.08253 -0.00054 0.00000 -0.49772 -0.49803 -0.41550 D40 2.12794 -0.00059 0.00000 -0.48594 -0.48263 1.64531 D41 2.21877 -0.00018 0.00000 -0.44382 -0.44484 1.77393 D42 -1.96150 -0.00049 0.00000 -0.49868 -0.50261 -2.46411 D43 0.08391 -0.00054 0.00000 -0.48690 -0.48721 -0.40330 Item Value Threshold Converged? Maximum Force 0.001669 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.718940 0.001800 NO RMS Displacement 0.183605 0.001200 NO Predicted change in Energy= 2.099072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.103619 1.215371 1.533620 2 6 0 -0.325802 1.362112 -0.679893 3 6 0 -0.035785 0.647121 0.616419 4 1 0 0.562473 1.295512 -1.326530 5 1 0 -0.509043 2.432407 -0.530774 6 6 0 0.045889 -0.690195 0.584971 7 1 0 0.232711 -1.286691 1.474987 8 6 0 -0.240480 -1.353143 -0.742237 9 1 0 -0.243872 -2.447047 -0.687442 10 1 0 0.529871 -1.074059 -1.478920 11 6 0 -1.524367 0.727397 -1.435907 12 1 0 -2.452717 1.197531 -1.093040 13 1 0 -1.429656 0.982226 -2.498005 14 6 0 -1.601437 -0.817877 -1.216477 15 1 0 -2.323962 -1.036297 -0.422092 16 1 0 -1.949135 -1.358356 -2.104719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.259552 0.000000 3 C 1.087934 1.508558 0.000000 4 H 2.897832 1.100730 2.133863 0.000000 5 H 2.473511 1.096059 2.174229 1.753256 0.000000 6 C 2.129425 2.439262 1.340176 2.804234 3.362065 7 H 2.506076 3.460000 2.132805 3.824266 4.290101 8 C 3.448941 2.717311 2.426706 2.828693 3.800952 9 H 4.297345 3.810048 3.364109 3.881414 4.889165 10 H 3.807700 2.702878 2.769995 2.374689 3.778045 11 C 3.421483 1.552733 2.536604 2.165552 2.181103 12 H 3.665313 2.172912 3.011107 3.025804 2.370428 13 H 4.319640 2.160633 3.428528 2.332183 2.611618 14 C 3.821564 2.582154 2.820814 3.026719 3.496836 15 H 3.845513 3.132327 3.024592 3.819272 3.916331 16 H 4.906666 3.473655 3.884254 3.735875 4.349833 6 7 8 9 10 6 C 0.000000 7 H 1.087584 0.000000 8 C 1.510956 2.268129 0.000000 9 H 2.188499 2.499932 1.095281 0.000000 10 H 2.154353 2.976421 1.101831 1.763580 0.000000 11 C 2.925614 3.951857 2.541297 3.503850 2.732579 12 H 3.552783 4.469637 3.394554 4.280942 3.768934 13 H 3.805124 4.867865 3.154490 4.055137 3.017712 14 C 2.444423 3.290572 1.537406 2.185648 2.162633 15 H 2.598106 3.193460 2.131614 2.527331 3.043464 16 H 3.414819 4.192837 2.185379 2.470191 2.572532 11 12 13 14 15 11 C 0.000000 12 H 1.095636 0.000000 13 H 1.096339 1.751267 0.000000 14 C 1.562678 2.191298 2.216347 0.000000 15 H 2.185815 2.335966 3.030451 1.095809 0.000000 16 H 2.231166 2.794575 2.429579 1.096350 1.753696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.479882 -2.369904 -0.699592 2 6 0 -0.971662 -0.984227 0.338916 3 6 0 0.361324 -1.391992 -0.237819 4 1 0 -0.893559 -0.974629 1.436830 5 1 0 -1.763724 -1.703366 0.100544 6 6 0 1.371307 -0.515308 -0.151608 7 1 0 2.359778 -0.718821 -0.557003 8 6 0 1.046351 0.832109 0.449940 9 1 0 1.885709 1.534908 0.415427 10 1 0 0.771545 0.716855 1.510709 11 6 0 -1.395858 0.434175 -0.129244 12 1 0 -1.949907 0.349099 -1.070631 13 1 0 -2.104355 0.836456 0.604351 14 6 0 -0.165464 1.377891 -0.322874 15 1 0 0.114523 1.396873 -1.382140 16 1 0 -0.375884 2.416649 -0.042361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7065855 4.5771577 2.6920326 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.5652919266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.04D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784394 -0.000827 0.003207 0.620254 Ang= -76.67 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.636477362 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000306666 -0.000056654 0.000004052 2 6 -0.000751929 0.003611790 0.001197142 3 6 0.001842203 -0.002222782 0.001382657 4 1 0.000142904 0.000463497 0.000265883 5 1 0.000577631 -0.000390315 0.001008305 6 6 0.001999064 0.003178244 -0.001847970 7 1 0.001003132 0.000098742 -0.000122401 8 6 0.001296220 -0.003273702 0.002762550 9 1 0.000013163 0.000132964 0.002154087 10 1 0.000235230 -0.002150342 -0.000037796 11 6 -0.002689568 -0.005474457 0.000145382 12 1 -0.000683391 -0.001015526 0.000265270 13 1 -0.000296360 -0.002597619 -0.001027040 14 6 -0.002322567 0.005902841 -0.002377817 15 1 -0.001378900 0.000308262 -0.000912940 16 1 0.000706503 0.003485056 -0.002859363 ------------------------------------------------------------------- Cartesian Forces: Max 0.005902841 RMS 0.001996522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006925312 RMS 0.001461961 Search for a saddle point. Step number 92 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 49 65 74 83 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00098 0.00590 0.01039 0.01345 0.02081 Eigenvalues --- 0.03171 0.03359 0.04193 0.04712 0.04815 Eigenvalues --- 0.05268 0.05943 0.06476 0.07696 0.08235 Eigenvalues --- 0.08428 0.08837 0.09329 0.09980 0.11013 Eigenvalues --- 0.12152 0.15457 0.16026 0.18654 0.19834 Eigenvalues --- 0.21981 0.24318 0.25300 0.26619 0.36014 Eigenvalues --- 0.36021 0.36179 0.36205 0.36249 0.36295 Eigenvalues --- 0.37220 0.37244 0.37293 0.37312 0.37640 Eigenvalues --- 0.40936 0.504371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D43 D38 1 0.25251 0.25201 0.24633 0.24582 0.22963 D41 D36 D37 D35 D8 1 0.22912 0.22894 0.22276 0.20606 -0.20365 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00269 -0.00016 0.00085 0.00098 2 R2 0.06967 -0.00183 -0.00470 0.00590 3 R3 0.00114 0.00014 0.00163 0.01039 4 R4 0.00054 -0.00035 0.00179 0.01345 5 R5 -0.24338 -0.00887 0.00001 0.02081 6 R6 -0.04041 0.00013 0.00000 0.03171 7 R7 -0.00277 0.00000 0.00093 0.03359 8 R8 0.05995 -0.00031 0.00034 0.04193 9 R9 0.00036 -0.00001 -0.00085 0.04712 10 R10 0.00140 -0.00073 -0.00074 0.04815 11 R11 -0.26868 0.00489 0.00274 0.05268 12 R12 0.00600 -0.00021 0.00062 0.05943 13 R13 0.00617 -0.00011 -0.00382 0.06476 14 R14 -0.02070 0.01057 -0.00167 0.07696 15 R15 0.00604 -0.00031 0.00182 0.08235 16 R16 0.00617 0.00025 0.00037 0.08428 17 A1 -0.10055 0.01234 -0.00230 0.08837 18 A2 -0.04716 0.00573 -0.00096 0.09329 19 A3 0.05036 -0.02741 0.00072 0.09980 20 A4 -0.05995 0.00457 -0.00012 0.11013 21 A5 0.17565 0.00706 0.00080 0.12152 22 A6 -0.01631 -0.00013 -0.00018 0.15457 23 A7 0.00075 0.00634 0.00001 0.16026 24 A8 0.01537 0.00412 0.00118 0.18654 25 A9 -0.01612 -0.01033 0.00016 0.19834 26 A10 0.01911 0.00317 -0.00074 0.21981 27 A11 -0.02551 -0.00399 0.00603 0.24318 28 A12 0.00580 0.00193 -0.00474 0.25300 29 A13 -0.03705 -0.00320 0.00732 0.26619 30 A14 -0.07672 -0.00741 0.00002 0.36014 31 A15 0.01313 0.02564 -0.00004 0.36021 32 A16 -0.06418 -0.00328 -0.00002 0.36179 33 A17 0.00721 -0.00812 -0.00027 0.36205 34 A18 0.16667 -0.00419 0.00005 0.36249 35 A19 0.14053 -0.01791 0.00031 0.36295 36 A20 0.02961 0.01298 0.00068 0.37220 37 A21 0.01240 0.00266 0.00015 0.37244 38 A22 -0.08100 -0.00066 -0.00017 0.37293 39 A23 -0.06980 -0.00383 0.00076 0.37312 40 A24 -0.03064 0.00614 0.00111 0.37640 41 A25 0.01671 0.01698 0.00195 0.40936 42 A26 0.17358 0.00919 -0.00161 0.50437 43 A27 0.01089 -0.02055 0.000001000.00000 44 A28 0.01490 0.00308 0.000001000.00000 45 A29 -0.00957 -0.00373 0.000001000.00000 46 A30 -0.20234 -0.00472 0.000001000.00000 47 D1 -0.28294 0.08974 0.000001000.00000 48 D2 -0.28175 0.06055 0.000001000.00000 49 D3 -0.11843 0.07300 0.000001000.00000 50 D4 -0.11723 0.04381 0.000001000.00000 51 D5 -0.09951 0.08967 0.000001000.00000 52 D6 -0.09831 0.06048 0.000001000.00000 53 D7 0.11640 -0.20047 0.000001000.00000 54 D8 0.10966 -0.20365 0.000001000.00000 55 D9 0.09979 -0.18508 0.000001000.00000 56 D10 0.13693 -0.19728 0.000001000.00000 57 D11 0.13019 -0.20045 0.000001000.00000 58 D12 0.12032 -0.18189 0.000001000.00000 59 D13 0.15339 -0.18805 0.000001000.00000 60 D14 0.14664 -0.19123 0.000001000.00000 61 D15 0.13678 -0.17266 0.000001000.00000 62 D16 0.03711 -0.00965 0.000001000.00000 63 D17 0.02860 0.00641 0.000001000.00000 64 D18 0.03584 0.02021 0.000001000.00000 65 D19 0.02733 0.03626 0.000001000.00000 66 D20 0.01585 -0.02626 0.000001000.00000 67 D21 0.17594 -0.01477 0.000001000.00000 68 D22 0.01083 -0.02053 0.000001000.00000 69 D23 0.00820 -0.01046 0.000001000.00000 70 D24 0.16828 0.00103 0.000001000.00000 71 D25 0.00318 -0.00473 0.000001000.00000 72 D26 0.04953 -0.11496 0.000001000.00000 73 D27 -0.07879 -0.13329 0.000001000.00000 74 D28 0.05741 -0.12224 0.000001000.00000 75 D29 0.01687 -0.10688 0.000001000.00000 76 D30 -0.11145 -0.12522 0.000001000.00000 77 D31 0.02475 -0.11416 0.000001000.00000 78 D32 0.04477 -0.11822 0.000001000.00000 79 D33 -0.08354 -0.13656 0.000001000.00000 80 D34 0.05265 -0.12550 0.000001000.00000 81 D35 -0.10175 0.20606 0.000001000.00000 82 D36 0.12755 0.22894 0.000001000.00000 83 D37 -0.12182 0.22276 0.000001000.00000 84 D38 -0.23991 0.22963 0.000001000.00000 85 D39 -0.01061 0.25251 0.000001000.00000 86 D40 -0.25998 0.24633 0.000001000.00000 87 D41 -0.07657 0.22912 0.000001000.00000 88 D42 0.15273 0.25201 0.000001000.00000 89 D43 -0.09664 0.24582 0.000001000.00000 RFO step: Lambda0=1.471227210D-03 Lambda=-3.69503490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11374905 RMS(Int)= 0.08723784 Iteration 2 RMS(Cart)= 0.07783239 RMS(Int)= 0.00716103 Iteration 3 RMS(Cart)= 0.00538194 RMS(Int)= 0.00473686 Iteration 4 RMS(Cart)= 0.00003262 RMS(Int)= 0.00473672 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00473672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05590 0.00002 0.00000 0.00040 0.00040 2.05630 R2 2.85076 0.00149 0.00000 0.00650 0.00695 2.85772 R3 2.08008 -0.00007 0.00000 0.00187 0.00187 2.08194 R4 2.07125 -0.00034 0.00000 -0.00039 -0.00039 2.07086 R5 2.93424 0.00454 0.00000 0.02515 0.02120 2.95544 R6 2.53257 -0.00098 0.00000 -0.00662 -0.00397 2.52859 R7 2.05524 0.00002 0.00000 0.00045 0.00045 2.05569 R8 2.85529 0.00055 0.00000 -0.00549 -0.00295 2.85235 R9 2.06978 -0.00003 0.00000 0.00063 0.00063 2.07041 R10 2.08216 -0.00036 0.00000 0.00192 0.00192 2.08408 R11 2.90528 0.00571 0.00000 0.00990 0.01199 2.91727 R12 2.07045 0.00022 0.00000 0.00221 0.00221 2.07266 R13 2.07178 0.00037 0.00000 0.00095 0.00095 2.07273 R14 2.95303 -0.00693 0.00000 -0.04391 -0.04723 2.90580 R15 2.07078 0.00018 0.00000 0.00072 0.00072 2.07150 R16 2.07180 0.00038 0.00000 -0.00010 -0.00010 2.07171 A1 1.89757 -0.00094 0.00000 -0.03179 -0.02553 1.87205 A2 1.95848 -0.00046 0.00000 -0.02406 -0.02063 1.93786 A3 1.95309 0.00077 0.00000 0.06526 0.04706 2.00014 A4 1.84826 -0.00003 0.00000 -0.01137 -0.01412 1.83414 A5 1.88826 -0.00055 0.00000 -0.01643 -0.01365 1.87461 A6 1.91384 0.00113 0.00000 0.01336 0.02122 1.93506 A7 2.09616 0.00026 0.00000 -0.02255 -0.01936 2.07680 A8 2.13315 0.00006 0.00000 -0.01728 -0.01381 2.11934 A9 2.05386 -0.00031 0.00000 0.03956 0.03135 2.08522 A10 2.13952 -0.00063 0.00000 -0.02248 -0.01924 2.12027 A11 2.03408 0.00085 0.00000 0.03827 0.03162 2.06570 A12 2.10684 -0.00026 0.00000 -0.01642 -0.01316 2.09367 A13 1.97670 -0.00050 0.00000 -0.01169 -0.00849 1.96821 A14 1.92159 -0.00099 0.00000 0.00998 0.00930 1.93090 A15 1.86082 0.00096 0.00000 -0.00827 -0.01250 1.84832 A16 1.86355 -0.00015 0.00000 -0.00160 -0.00218 1.86136 A17 1.93951 0.00136 0.00000 0.01319 0.01525 1.95475 A18 1.90126 -0.00074 0.00000 -0.00103 -0.00078 1.90048 A19 1.90316 0.00088 0.00000 0.03820 0.04514 1.94830 A20 1.88598 0.00073 0.00000 -0.02213 -0.01522 1.87076 A21 1.95403 0.00063 0.00000 0.02022 -0.00367 1.95036 A22 1.85108 0.00059 0.00000 0.00404 0.00061 1.85169 A23 1.91621 -0.00142 0.00000 0.00174 0.00924 1.92545 A24 1.94996 -0.00133 0.00000 -0.04145 -0.03633 1.91363 A25 1.92191 0.00109 0.00000 0.00282 -0.01227 1.90964 A26 1.86572 0.00042 0.00000 -0.01140 -0.00737 1.85835 A27 1.93801 0.00125 0.00000 0.03126 0.03611 1.97412 A28 1.90860 -0.00157 0.00000 -0.01324 -0.01137 1.89723 A29 1.97074 -0.00193 0.00000 -0.03208 -0.02534 1.94540 A30 1.85454 0.00078 0.00000 0.02344 0.02080 1.87535 D1 1.89690 -0.00028 0.00000 -0.24192 -0.24025 1.65664 D2 -1.23996 -0.00089 0.00000 -0.18008 -0.18105 -1.42102 D3 -0.14158 0.00062 0.00000 -0.19386 -0.19668 -0.33825 D4 3.00475 0.00001 0.00000 -0.13203 -0.13748 2.86727 D5 -2.30167 -0.00110 0.00000 -0.24287 -0.24567 -2.54734 D6 0.84466 -0.00172 0.00000 -0.18104 -0.18647 0.65819 D7 1.54302 0.00049 0.00000 0.42472 0.42335 1.96637 D8 -2.73555 0.00203 0.00000 0.43756 0.43934 -2.29620 D9 -0.58092 0.00127 0.00000 0.38305 0.38167 -0.19925 D10 -2.65007 -0.00056 0.00000 0.41437 0.41103 -2.23904 D11 -0.64545 0.00098 0.00000 0.42722 0.42701 -0.21844 D12 1.50917 0.00022 0.00000 0.37270 0.36934 1.87852 D13 -0.64194 -0.00030 0.00000 0.39895 0.39780 -0.24415 D14 1.36268 0.00123 0.00000 0.41179 0.41378 1.77646 D15 -2.76588 0.00048 0.00000 0.35728 0.35611 -2.40977 D16 0.02540 0.00017 0.00000 0.00549 0.00435 0.02975 D17 3.08778 -0.00043 0.00000 -0.00426 -0.00678 3.08099 D18 -3.12103 0.00080 0.00000 -0.05776 -0.05635 3.10581 D19 -0.05866 0.00020 0.00000 -0.06751 -0.06748 -0.12614 D20 -3.05463 0.00045 0.00000 0.12312 0.12422 -2.93041 D21 1.14367 0.00166 0.00000 0.12592 0.12617 1.26984 D22 -0.91619 0.00252 0.00000 0.12656 0.12938 -0.78680 D23 0.00933 -0.00017 0.00000 0.11321 0.11292 0.12225 D24 -2.07556 0.00105 0.00000 0.11601 0.11488 -1.96069 D25 2.14777 0.00191 0.00000 0.11665 0.11809 2.26585 D26 1.08736 -0.00213 0.00000 0.10234 0.09784 1.18520 D27 -0.98425 -0.00109 0.00000 0.12330 0.12202 -0.86223 D28 -2.99992 -0.00291 0.00000 0.08564 0.08191 -2.91801 D29 -3.03419 -0.00127 0.00000 0.09053 0.08831 -2.94587 D30 1.17738 -0.00022 0.00000 0.11149 0.11250 1.28988 D31 -0.83828 -0.00204 0.00000 0.07383 0.07239 -0.76589 D32 -0.98582 -0.00111 0.00000 0.09567 0.09418 -0.89164 D33 -3.05743 -0.00007 0.00000 0.11663 0.11836 -2.93907 D34 1.21009 -0.00188 0.00000 0.07898 0.07825 1.28834 D35 -0.34421 0.00075 0.00000 -0.33817 -0.33698 -0.68119 D36 1.70093 0.00096 0.00000 -0.35820 -0.35930 1.34163 D37 -2.52145 -0.00031 0.00000 -0.35769 -0.35630 -2.87775 D38 -2.46064 0.00019 0.00000 -0.40124 -0.39895 -2.85959 D39 -0.41550 0.00041 0.00000 -0.42127 -0.42127 -0.83677 D40 1.64531 -0.00087 0.00000 -0.42076 -0.41827 1.22704 D41 1.77393 0.00119 0.00000 -0.38200 -0.38348 1.39045 D42 -2.46411 0.00140 0.00000 -0.40204 -0.40580 -2.86992 D43 -0.40330 0.00012 0.00000 -0.40152 -0.40281 -0.80611 Item Value Threshold Converged? Maximum Force 0.006925 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.826231 0.001800 NO RMS Displacement 0.186007 0.001200 NO Predicted change in Energy= 7.793901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.189440 1.141339 1.550153 2 6 0 -0.425599 1.407652 -0.598538 3 6 0 -0.027857 0.612156 0.624513 4 1 0 0.488587 1.577737 -1.189398 5 1 0 -0.775646 2.408111 -0.320244 6 6 0 0.120868 -0.714088 0.527575 7 1 0 0.437878 -1.313867 1.377945 8 6 0 -0.275966 -1.387486 -0.763678 9 1 0 -0.318793 -2.478831 -0.677049 10 1 0 0.453373 -1.162090 -1.559627 11 6 0 -1.459428 0.694959 -1.530853 12 1 0 -2.427272 1.210964 -1.530263 13 1 0 -1.076158 0.768703 -2.555905 14 6 0 -1.642672 -0.784189 -1.152675 15 1 0 -2.274183 -0.842788 -0.258585 16 1 0 -2.148267 -1.342272 -1.949411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.250792 0.000000 3 C 1.088146 1.512238 0.000000 4 H 2.790174 1.101717 2.118805 0.000000 5 H 2.456518 1.095855 2.162685 1.744487 0.000000 6 C 2.119665 2.463440 1.338073 2.887157 3.357180 7 H 2.473745 3.472570 2.119938 3.867195 4.267271 8 C 3.459100 2.804008 2.446876 3.091655 3.853942 9 H 4.280696 3.888743 3.366439 4.167746 4.921201 10 H 3.878940 2.880948 2.854820 2.764952 3.974027 11 C 3.522870 1.563952 2.588794 2.165791 2.206359 12 H 4.042399 2.216640 3.280064 2.958538 2.371745 13 H 4.312807 2.159345 3.352387 2.229417 2.788574 14 C 3.790722 2.567587 2.777734 3.181557 3.411078 15 H 3.643862 2.932117 2.818280 3.789228 3.580189 16 H 4.886732 3.514901 3.865361 4.007128 4.313195 6 7 8 9 10 6 C 0.000000 7 H 1.087823 0.000000 8 C 1.509396 2.258660 0.000000 9 H 2.181453 2.480462 1.095614 0.000000 10 H 2.160481 2.941531 1.102848 1.763233 0.000000 11 C 2.952943 4.012014 2.515098 3.478932 2.666133 12 H 3.799150 4.800160 3.459439 4.334541 3.732341 13 H 3.624829 4.701551 2.915740 3.827555 2.657065 14 C 2.436848 3.318627 1.543753 2.202427 2.168369 15 H 2.524060 3.202408 2.131827 2.583660 3.038787 16 H 3.417463 4.214292 2.216646 2.501529 2.636841 11 12 13 14 15 11 C 0.000000 12 H 1.096807 0.000000 13 H 1.096844 1.753011 0.000000 14 C 1.537685 2.176880 2.168286 0.000000 15 H 2.155726 2.420434 3.051204 1.096192 0.000000 16 H 2.190891 2.602412 2.444068 1.096299 1.767550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.745835 -2.330944 -0.632184 2 6 0 -0.922843 -1.092682 0.232853 3 6 0 0.493036 -1.351566 -0.230971 4 1 0 -0.950885 -1.280771 1.318034 5 1 0 -1.618009 -1.820381 -0.200848 6 6 0 1.421939 -0.401647 -0.072120 7 1 0 2.457168 -0.564979 -0.363636 8 6 0 0.981542 0.957320 0.415258 9 1 0 1.763149 1.718250 0.313046 10 1 0 0.715663 0.919169 1.484897 11 6 0 -1.427874 0.368749 -0.001896 12 1 0 -2.228068 0.404515 -0.751159 13 1 0 -1.876325 0.711671 0.938510 14 6 0 -0.280107 1.310977 -0.401038 15 1 0 -0.029424 1.133509 -1.453322 16 1 0 -0.573266 2.363055 -0.305852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7230021 4.5509696 2.6500760 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1875297173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.24D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999210 0.003976 -0.002651 -0.039441 Ang= 4.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.636683657 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000209721 0.000240371 -0.000209839 2 6 0.000415668 0.004685174 0.000589866 3 6 0.001856111 -0.001489777 -0.002100773 4 1 -0.000528229 0.001141348 0.001029053 5 1 -0.000953153 -0.000370122 0.000754120 6 6 0.001759836 0.000679524 0.001389639 7 1 0.000677494 -0.000138050 0.000021020 8 6 -0.001703039 -0.000480616 -0.000424432 9 1 -0.000502558 0.000481165 0.002031107 10 1 0.000014917 -0.001980755 0.000272352 11 6 0.001996452 -0.001876271 -0.000587191 12 1 0.000741030 0.000125400 0.002377880 13 1 -0.001791143 -0.001568034 -0.001212706 14 6 -0.001062584 0.001766672 -0.000119301 15 1 -0.002967957 -0.001720754 -0.001869635 16 1 0.001837434 0.000504725 -0.001941161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004685174 RMS 0.001464679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479647 RMS 0.000988752 Search for a saddle point. Step number 93 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 50 75 84 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00602 0.01048 0.01350 0.02050 Eigenvalues --- 0.03131 0.03264 0.04132 0.04686 0.04834 Eigenvalues --- 0.05170 0.05791 0.06447 0.07674 0.08176 Eigenvalues --- 0.08337 0.08739 0.09567 0.10066 0.11082 Eigenvalues --- 0.12321 0.15421 0.15986 0.18693 0.19557 Eigenvalues --- 0.21961 0.24438 0.25565 0.26598 0.36014 Eigenvalues --- 0.36021 0.36176 0.36205 0.36249 0.36296 Eigenvalues --- 0.37220 0.37244 0.37294 0.37314 0.38039 Eigenvalues --- 0.40996 0.504491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D11 D13 D8 D10 1 0.24209 0.24127 0.23419 0.23351 0.23337 D15 D12 D7 D9 D39 1 0.22934 0.22852 0.22561 0.22076 -0.19882 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00322 0.00048 -0.00043 0.00079 2 R2 0.05605 0.00511 0.00464 0.00602 3 R3 -0.00119 -0.00044 -0.00219 0.01048 4 R4 -0.00143 0.00105 0.00247 0.01350 5 R5 -0.17885 0.00757 -0.00128 0.02050 6 R6 -0.03098 0.00048 -0.00235 0.03131 7 R7 -0.00326 0.00030 0.00008 0.03264 8 R8 0.04372 -0.00002 -0.00030 0.04132 9 R9 -0.00146 -0.00012 -0.00151 0.04686 10 R10 -0.00107 0.00065 -0.00104 0.04834 11 R11 -0.20031 -0.00204 0.00143 0.05170 12 R12 0.00280 -0.00048 0.00080 0.05791 13 R13 0.00280 0.00056 -0.00238 0.06447 14 R14 -0.01724 -0.01584 0.00026 0.07674 15 R15 0.00273 0.00104 0.00144 0.08176 16 R16 0.00274 0.00018 -0.00042 0.08337 17 A1 -0.07342 -0.00193 -0.00030 0.08739 18 A2 -0.04136 -0.01502 -0.00083 0.09567 19 A3 0.03633 0.00976 0.00043 0.10066 20 A4 -0.04597 -0.00420 0.00041 0.11082 21 A5 0.12825 0.00603 -0.00044 0.12321 22 A6 -0.00695 0.00472 -0.00035 0.15421 23 A7 -0.00135 -0.01561 0.00030 0.15986 24 A8 0.00815 -0.00861 -0.00279 0.18693 25 A9 -0.00666 0.02314 0.00019 0.19557 26 A10 0.01231 -0.00758 -0.00266 0.21961 27 A11 -0.01779 0.00924 0.00177 0.24438 28 A12 0.00482 -0.00060 -0.00004 0.25565 29 A13 -0.03083 0.00496 0.00177 0.26598 30 A14 -0.05323 -0.00292 -0.00023 0.36014 31 A15 0.00682 -0.00935 0.00017 0.36021 32 A16 -0.04740 0.00048 -0.00094 0.36176 33 A17 0.01198 0.00931 -0.00059 0.36205 34 A18 0.11853 -0.00270 0.00001 0.36249 35 A19 0.10724 0.00716 -0.00009 0.36296 36 A20 0.02520 0.00307 -0.00021 0.37220 37 A21 0.00082 -0.00468 0.00053 0.37244 38 A22 -0.06050 0.00189 0.00003 0.37294 39 A23 -0.04784 0.00228 0.00064 0.37314 40 A24 -0.02810 -0.00974 0.00000 0.38039 41 A25 0.00692 -0.02339 0.00265 0.40996 42 A26 0.16185 0.00553 0.00113 0.50449 43 A27 -0.02325 0.01249 0.000001000.00000 44 A28 0.05766 -0.00077 0.000001000.00000 45 A29 0.01691 0.00382 0.000001000.00000 46 A30 -0.21368 0.00264 0.000001000.00000 47 D1 -0.26746 -0.16608 0.000001000.00000 48 D2 -0.27022 -0.14686 0.000001000.00000 49 D3 -0.15028 -0.15228 0.000001000.00000 50 D4 -0.15304 -0.13305 0.000001000.00000 51 D5 -0.13511 -0.15388 0.000001000.00000 52 D6 -0.13788 -0.13465 0.000001000.00000 53 D7 0.16206 0.22561 0.000001000.00000 54 D8 0.16161 0.23351 0.000001000.00000 55 D9 0.14376 0.22076 0.000001000.00000 56 D10 0.18138 0.23337 0.000001000.00000 57 D11 0.18093 0.24127 0.000001000.00000 58 D12 0.16308 0.22852 0.000001000.00000 59 D13 0.19499 0.23419 0.000001000.00000 60 D14 0.19453 0.24209 0.000001000.00000 61 D15 0.17668 0.22934 0.000001000.00000 62 D16 0.04576 0.00163 0.000001000.00000 63 D17 0.03754 0.01520 0.000001000.00000 64 D18 0.04822 -0.01831 0.000001000.00000 65 D19 0.04000 -0.00474 0.000001000.00000 66 D20 0.01567 0.03614 0.000001000.00000 67 D21 0.13353 0.03424 0.000001000.00000 68 D22 0.01643 0.04436 0.000001000.00000 69 D23 0.00800 0.04910 0.000001000.00000 70 D24 0.12587 0.04720 0.000001000.00000 71 D25 0.00876 0.05733 0.000001000.00000 72 D26 0.03911 0.05596 0.000001000.00000 73 D27 -0.12132 0.06587 0.000001000.00000 74 D28 0.04963 0.05213 0.000001000.00000 75 D29 0.01280 0.06148 0.000001000.00000 76 D30 -0.14764 0.07139 0.000001000.00000 77 D31 0.02331 0.05764 0.000001000.00000 78 D32 0.03688 0.06593 0.000001000.00000 79 D33 -0.12356 0.07584 0.000001000.00000 80 D34 0.04739 0.06209 0.000001000.00000 81 D35 -0.12653 -0.18460 0.000001000.00000 82 D36 0.10246 -0.19123 0.000001000.00000 83 D37 -0.11375 -0.18619 0.000001000.00000 84 D38 -0.23097 -0.19218 0.000001000.00000 85 D39 -0.00198 -0.19882 0.000001000.00000 86 D40 -0.21820 -0.19378 0.000001000.00000 87 D41 -0.11291 -0.19004 0.000001000.00000 88 D42 0.11608 -0.19668 0.000001000.00000 89 D43 -0.10013 -0.19164 0.000001000.00000 RFO step: Lambda0=9.813139978D-04 Lambda=-3.54034259D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11705529 RMS(Int)= 0.14132206 Iteration 2 RMS(Cart)= 0.09957898 RMS(Int)= 0.04848367 Iteration 3 RMS(Cart)= 0.04403555 RMS(Int)= 0.00868295 Iteration 4 RMS(Cart)= 0.00160300 RMS(Int)= 0.00854846 Iteration 5 RMS(Cart)= 0.00000282 RMS(Int)= 0.00854846 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00854846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05630 -0.00002 0.00000 0.00164 0.00164 2.05794 R2 2.85772 0.00080 0.00000 0.00730 0.00596 2.86368 R3 2.08194 -0.00081 0.00000 -0.00232 -0.00232 2.07963 R4 2.07086 0.00016 0.00000 0.00381 0.00381 2.07467 R5 2.95544 0.00248 0.00000 0.01855 0.01185 2.96729 R6 2.52859 0.00105 0.00000 -0.00414 0.00012 2.52871 R7 2.05569 0.00029 0.00000 0.00154 0.00154 2.05723 R8 2.85235 0.00173 0.00000 0.00291 0.00912 2.86147 R9 2.07041 -0.00030 0.00000 0.00030 0.00030 2.07071 R10 2.08408 -0.00059 0.00000 0.00037 0.00037 2.08445 R11 2.91727 0.00125 0.00000 -0.00720 -0.00461 2.91266 R12 2.07266 -0.00059 0.00000 -0.00187 -0.00187 2.07079 R13 2.07273 0.00040 0.00000 0.00116 0.00116 2.07389 R14 2.90580 -0.00057 0.00000 -0.04051 -0.04484 2.86096 R15 2.07150 0.00028 0.00000 0.00406 0.00406 2.07557 R16 2.07171 0.00031 0.00000 0.00167 0.00167 2.07337 A1 1.87205 -0.00018 0.00000 -0.00038 0.01233 1.88438 A2 1.93786 0.00074 0.00000 -0.04476 -0.03430 1.90355 A3 2.00014 -0.00160 0.00000 0.02309 -0.01375 1.98639 A4 1.83414 -0.00026 0.00000 -0.00886 -0.01381 1.82033 A5 1.87461 0.00049 0.00000 0.02607 0.03547 1.91008 A6 1.93506 0.00087 0.00000 0.00476 0.01559 1.95065 A7 2.07680 -0.00118 0.00000 -0.04918 -0.03904 2.03776 A8 2.11934 -0.00054 0.00000 -0.03207 -0.02246 2.09688 A9 2.08522 0.00177 0.00000 0.07880 0.05854 2.14375 A10 2.12027 0.00028 0.00000 -0.02612 -0.02041 2.09986 A11 2.06570 -0.00058 0.00000 0.04013 0.02675 2.09245 A12 2.09367 0.00025 0.00000 -0.00897 -0.00307 2.09060 A13 1.96821 -0.00027 0.00000 -0.00501 0.00003 1.96824 A14 1.93090 -0.00109 0.00000 -0.01018 -0.01365 1.91724 A15 1.84832 0.00114 0.00000 0.01006 0.00684 1.85516 A16 1.86136 0.00007 0.00000 -0.00241 -0.00284 1.85853 A17 1.95475 0.00008 0.00000 0.01027 0.01268 1.96744 A18 1.90048 0.00004 0.00000 -0.00305 -0.00381 1.89668 A19 1.94830 -0.00092 0.00000 -0.00890 0.00375 1.95206 A20 1.87076 0.00039 0.00000 0.02272 0.03386 1.90462 A21 1.95036 0.00201 0.00000 0.01907 -0.02086 1.92951 A22 1.85169 0.00063 0.00000 0.00729 0.00089 1.85258 A23 1.92545 -0.00123 0.00000 -0.01218 0.00281 1.92826 A24 1.91363 -0.00093 0.00000 -0.02837 -0.01933 1.89430 A25 1.90964 -0.00009 0.00000 -0.02564 -0.04737 1.86227 A26 1.85835 0.00044 0.00000 0.02445 0.03000 1.88835 A27 1.97412 0.00014 0.00000 0.00652 0.01308 1.98720 A28 1.89723 -0.00037 0.00000 0.00295 0.00460 1.90183 A29 1.94540 0.00023 0.00000 -0.00685 0.00447 1.94987 A30 1.87535 -0.00038 0.00000 0.00075 -0.00292 1.87243 D1 1.65664 -0.00047 0.00000 -0.48053 -0.47629 1.18035 D2 -1.42102 -0.00128 0.00000 -0.43642 -0.43525 -1.85627 D3 -0.33825 -0.00044 0.00000 -0.44676 -0.44930 -0.78755 D4 2.86727 -0.00125 0.00000 -0.40265 -0.40825 2.45902 D5 -2.54734 -0.00095 0.00000 -0.43390 -0.43136 -2.97870 D6 0.65819 -0.00176 0.00000 -0.38979 -0.39032 0.26787 D7 1.96637 0.00067 0.00000 0.53679 0.53060 2.49697 D8 -2.29620 0.00118 0.00000 0.55418 0.55441 -1.74180 D9 -0.19925 0.00147 0.00000 0.54515 0.53960 0.34035 D10 -2.23904 -0.00019 0.00000 0.56865 0.56265 -1.67639 D11 -0.21844 0.00032 0.00000 0.58604 0.58646 0.36803 D12 1.87852 0.00061 0.00000 0.57701 0.57166 2.45017 D13 -0.24415 0.00023 0.00000 0.57518 0.57518 0.33103 D14 1.77646 0.00073 0.00000 0.59257 0.59899 2.37545 D15 -2.40977 0.00103 0.00000 0.58354 0.58418 -1.82559 D16 0.02975 -0.00041 0.00000 -0.00413 -0.00227 0.02748 D17 3.08099 -0.00096 0.00000 0.05967 0.06277 -3.13942 D18 3.10581 0.00039 0.00000 -0.04985 -0.04514 3.06067 D19 -0.12614 -0.00015 0.00000 0.01395 0.01991 -0.10623 D20 -2.93041 0.00037 0.00000 0.13775 0.13682 -2.79359 D21 1.26984 0.00122 0.00000 0.15122 0.14973 1.41957 D22 -0.78680 0.00108 0.00000 0.15435 0.15744 -0.62936 D23 0.12225 -0.00016 0.00000 0.19958 0.20058 0.32284 D24 -1.96069 0.00068 0.00000 0.21305 0.21349 -1.74719 D25 2.26585 0.00055 0.00000 0.21618 0.22121 2.48706 D26 1.18520 -0.00190 0.00000 0.03149 0.02078 1.20598 D27 -0.86223 -0.00166 0.00000 0.02778 0.02415 -0.83809 D28 -2.91801 -0.00156 0.00000 0.00762 0.00013 -2.91788 D29 -2.94587 -0.00142 0.00000 0.03826 0.03339 -2.91248 D30 1.28988 -0.00119 0.00000 0.03455 0.03676 1.32664 D31 -0.76589 -0.00108 0.00000 0.01440 0.01274 -0.75315 D32 -0.89164 -0.00126 0.00000 0.03950 0.03505 -0.85659 D33 -2.93907 -0.00103 0.00000 0.03579 0.03842 -2.90066 D34 1.28834 -0.00092 0.00000 0.01564 0.01440 1.30274 D35 -0.68119 0.00065 0.00000 -0.38304 -0.37973 -1.06092 D36 1.34163 0.00092 0.00000 -0.36626 -0.36743 0.97420 D37 -2.87775 0.00036 0.00000 -0.36757 -0.36543 3.04001 D38 -2.85959 0.00130 0.00000 -0.37631 -0.37163 3.05196 D39 -0.83677 0.00157 0.00000 -0.35953 -0.35934 -1.19610 D40 1.22704 0.00101 0.00000 -0.36084 -0.35733 0.86970 D41 1.39045 0.00179 0.00000 -0.36127 -0.36299 1.02746 D42 -2.86992 0.00207 0.00000 -0.34450 -0.35070 3.06257 D43 -0.80611 0.00151 0.00000 -0.34581 -0.34869 -1.15480 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.856270 0.001800 NO RMS Displacement 0.245386 0.001200 NO Predicted change in Energy= 2.076424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.436222 1.108600 1.451769 2 6 0 -0.558603 1.457490 -0.512109 3 6 0 0.036096 0.592095 0.580519 4 1 0 0.259324 2.030855 -0.973985 5 1 0 -1.200758 2.221571 -0.054796 6 6 0 0.187307 -0.731618 0.455912 7 1 0 0.687872 -1.303275 1.235512 8 6 0 -0.368887 -1.443541 -0.759280 9 1 0 -0.498464 -2.519614 -0.598055 10 1 0 0.327527 -1.335793 -1.607869 11 6 0 -1.318635 0.645669 -1.620665 12 1 0 -2.209454 1.175908 -1.975769 13 1 0 -0.664097 0.529810 -2.493914 14 6 0 -1.689480 -0.730901 -1.111162 15 1 0 -2.277599 -0.624028 -0.189723 16 1 0 -2.310065 -1.277218 -1.832424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.228950 0.000000 3 C 1.089015 1.515392 0.000000 4 H 2.601179 1.100492 2.129870 0.000000 5 H 2.487598 1.097869 2.142107 1.735835 0.000000 6 C 2.107152 2.507118 1.338136 3.111439 3.302858 7 H 2.434591 3.497099 2.108615 4.022680 4.201946 8 C 3.471363 2.917716 2.470403 3.537256 3.823787 9 H 4.270755 3.978487 3.370093 4.628427 4.823606 10 H 3.917685 3.128633 2.930995 3.426482 4.171634 11 C 3.568428 1.570223 2.585223 2.197019 2.224704 12 H 4.330376 2.224163 3.452238 2.798102 2.408530 13 H 4.136921 2.190724 3.153774 2.327236 3.016514 14 C 3.804075 2.535114 2.754944 3.382891 3.173617 15 H 3.614045 2.718749 2.724962 3.754924 3.045525 16 H 4.901035 3.505635 3.849818 4.275749 4.078240 6 7 8 9 10 6 C 0.000000 7 H 1.088638 0.000000 8 C 1.514225 2.261771 0.000000 9 H 2.185877 2.499768 1.095771 0.000000 10 H 2.154966 2.866308 1.103044 1.761652 0.000000 11 C 2.911520 3.997774 2.451286 3.425992 2.576083 12 H 3.911035 4.985296 3.424770 4.299124 3.588909 13 H 3.319271 4.369970 2.643903 3.594537 2.291041 14 C 2.445005 3.389143 1.541312 2.209364 2.163545 15 H 2.550330 3.359567 2.153875 2.631597 3.050316 16 H 3.430893 4.289584 2.224292 2.519745 2.647782 11 12 13 14 15 11 C 0.000000 12 H 1.095816 0.000000 13 H 1.097455 1.753296 0.000000 14 C 1.513956 2.157276 2.133730 0.000000 15 H 2.139938 2.536607 3.040399 1.098342 0.000000 16 H 2.173768 2.459369 2.532218 1.097182 1.768100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.506945 -2.452119 -0.398947 2 6 0 -1.408179 -0.472029 0.086070 3 6 0 -0.252504 -1.418683 -0.168243 4 1 0 -1.895321 -0.775563 1.025028 5 1 0 -2.176902 -0.630177 -0.681635 6 6 0 1.026821 -1.062118 -0.004546 7 1 0 1.821637 -1.796052 -0.125964 8 6 0 1.373895 0.375867 0.318899 9 1 0 2.416883 0.622155 0.090356 10 1 0 1.237881 0.560411 1.397857 11 6 0 -0.982738 1.036417 0.181931 12 1 0 -1.729419 1.700071 -0.268450 13 1 0 -0.916028 1.324757 1.238727 14 6 0 0.371274 1.248670 -0.461235 15 1 0 0.334994 0.886397 -1.497477 16 1 0 0.641799 2.311385 -0.496748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6933642 4.6129904 2.6263740 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2390312410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964673 0.001764 -0.007983 0.263322 Ang= 30.55 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.638565983 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001264294 0.000258653 0.000750470 2 6 -0.001970046 -0.000236457 -0.001803001 3 6 0.005747284 -0.000564990 -0.005232973 4 1 -0.000489609 0.000233871 -0.000426382 5 1 -0.003235755 -0.001035978 -0.000427761 6 6 0.003092872 0.000872938 -0.000777850 7 1 -0.000344982 -0.000561531 -0.000223515 8 6 -0.003784564 -0.001234306 0.003544907 9 1 -0.000527672 0.000400961 0.003227187 10 1 -0.001053929 -0.003288325 0.000799954 11 6 0.002351446 0.011088905 0.002593649 12 1 0.000646969 0.004038824 0.002309483 13 1 -0.000301782 0.000599413 -0.000556301 14 6 -0.000173890 -0.006895291 0.000015171 15 1 -0.002078544 -0.002815032 -0.001745588 16 1 0.003386497 -0.000861655 -0.002047450 ------------------------------------------------------------------- Cartesian Forces: Max 0.011088905 RMS 0.002824431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011289500 RMS 0.002048461 Search for a saddle point. Step number 94 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00010 0.00589 0.01078 0.01360 0.02016 Eigenvalues --- 0.03187 0.03271 0.04300 0.04682 0.04925 Eigenvalues --- 0.05118 0.05678 0.06380 0.07531 0.07987 Eigenvalues --- 0.08137 0.08650 0.09615 0.09922 0.10981 Eigenvalues --- 0.12196 0.15488 0.15939 0.18183 0.18775 Eigenvalues --- 0.21796 0.24542 0.25521 0.26708 0.36014 Eigenvalues --- 0.36021 0.36176 0.36206 0.36249 0.36297 Eigenvalues --- 0.37222 0.37244 0.37294 0.37314 0.38564 Eigenvalues --- 0.41076 0.504401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D13 D11 D10 D15 1 0.26482 0.25983 0.25731 0.25232 0.24175 D8 D12 D7 D9 D2 1 0.23690 0.23424 0.23191 0.21383 -0.20669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00453 0.00099 0.00209 0.00010 2 R2 0.04131 -0.00195 0.00660 0.00589 3 R3 -0.00477 0.00015 -0.00149 0.01078 4 R4 -0.00437 0.00325 0.00545 0.01360 5 R5 -0.12631 -0.01479 -0.00236 0.02016 6 R6 -0.01830 -0.00285 0.00322 0.03187 7 R7 -0.00450 0.00041 0.00062 0.03271 8 R8 0.03525 0.00414 -0.00277 0.04300 9 R9 -0.00425 0.00065 -0.00200 0.04682 10 R10 -0.00492 -0.00073 0.00213 0.04925 11 R11 -0.13678 -0.00138 0.00291 0.05118 12 R12 -0.00148 0.00073 0.00176 0.05678 13 R13 -0.00158 0.00046 0.00489 0.06380 14 R14 -0.00816 0.00003 0.00098 0.07531 15 R15 -0.00163 0.00156 0.00018 0.07987 16 R16 -0.00156 -0.00024 0.00107 0.08137 17 A1 -0.03756 0.01446 0.00198 0.08650 18 A2 -0.03154 -0.01397 -0.00015 0.09615 19 A3 0.00758 -0.01260 -0.00133 0.09922 20 A4 -0.02825 -0.00132 0.00115 0.10981 21 A5 0.08627 0.01426 -0.00086 0.12196 22 A6 -0.00053 0.00085 0.00080 0.15488 23 A7 0.00414 -0.01244 0.00047 0.15939 24 A8 0.00717 -0.00843 0.00043 0.18183 25 A9 -0.00964 0.02161 -0.00042 0.18775 26 A10 0.00868 -0.00859 0.00077 0.21796 27 A11 -0.01366 0.01575 -0.01143 0.24542 28 A12 0.00482 -0.00656 0.00794 0.25521 29 A13 -0.02639 -0.00429 0.00043 0.26708 30 A14 -0.03250 -0.00496 0.00017 0.36014 31 A15 0.00418 0.01021 0.00016 0.36021 32 A16 -0.02963 -0.00306 -0.00044 0.36176 33 A17 0.01670 0.00119 -0.00120 0.36206 34 A18 0.07058 0.00074 0.00112 0.36249 35 A19 0.07132 0.00755 0.00004 0.36297 36 A20 0.02114 -0.00144 0.00073 0.37222 37 A21 -0.01096 -0.01810 -0.00001 0.37244 38 A22 -0.03994 0.00114 0.00046 0.37294 39 A23 -0.02235 0.02001 -0.00083 0.37314 40 A24 -0.02218 -0.00908 0.00261 0.38564 41 A25 -0.00283 -0.00549 -0.00040 0.41076 42 A26 0.17040 -0.00049 0.00297 0.50440 43 A27 -0.07682 0.00305 0.000001000.00000 44 A28 0.12549 -0.00558 0.000001000.00000 45 A29 0.05881 0.00688 0.000001000.00000 46 A30 -0.25694 0.00105 0.000001000.00000 47 D1 -0.23293 -0.19936 0.000001000.00000 48 D2 -0.25174 -0.20669 0.000001000.00000 49 D3 -0.16507 -0.19827 0.000001000.00000 50 D4 -0.18389 -0.20560 0.000001000.00000 51 D5 -0.14510 -0.17904 0.000001000.00000 52 D6 -0.16391 -0.18637 0.000001000.00000 53 D7 0.15843 0.23191 0.000001000.00000 54 D8 0.16500 0.23690 0.000001000.00000 55 D9 0.14428 0.21383 0.000001000.00000 56 D10 0.17787 0.25232 0.000001000.00000 57 D11 0.18444 0.25731 0.000001000.00000 58 D12 0.16372 0.23424 0.000001000.00000 59 D13 0.19530 0.25983 0.000001000.00000 60 D14 0.20186 0.26482 0.000001000.00000 61 D15 0.18115 0.24175 0.000001000.00000 62 D16 0.06426 -0.00641 0.000001000.00000 63 D17 0.05691 0.02065 0.000001000.00000 64 D18 0.08347 0.00101 0.000001000.00000 65 D19 0.07612 0.02807 0.000001000.00000 66 D20 -0.00839 0.07896 0.000001000.00000 67 D21 0.06774 0.08891 0.000001000.00000 68 D22 -0.00123 0.08491 0.000001000.00000 69 D23 -0.01564 0.10584 0.000001000.00000 70 D24 0.06049 0.11580 0.000001000.00000 71 D25 -0.00848 0.11179 0.000001000.00000 72 D26 0.01240 -0.04466 0.000001000.00000 73 D27 -0.21877 -0.03502 0.000001000.00000 74 D28 0.03493 -0.03791 0.000001000.00000 75 D29 -0.00721 -0.04212 0.000001000.00000 76 D30 -0.23838 -0.03249 0.000001000.00000 77 D31 0.01532 -0.03537 0.000001000.00000 78 D32 0.01210 -0.04472 0.000001000.00000 79 D33 -0.21907 -0.03509 0.000001000.00000 80 D34 0.03463 -0.03797 0.000001000.00000 81 D35 -0.10509 -0.11819 0.000001000.00000 82 D36 0.15698 -0.12454 0.000001000.00000 83 D37 -0.04466 -0.12264 0.000001000.00000 84 D38 -0.17287 -0.12924 0.000001000.00000 85 D39 0.08919 -0.13558 0.000001000.00000 86 D40 -0.11245 -0.13368 0.000001000.00000 87 D41 -0.09957 -0.13646 0.000001000.00000 88 D42 0.16250 -0.14281 0.000001000.00000 89 D43 -0.03914 -0.14091 0.000001000.00000 RFO step: Lambda0=2.142121634D-03 Lambda=-7.13294199D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10234073 RMS(Int)= 0.02319958 Iteration 2 RMS(Cart)= 0.02087605 RMS(Int)= 0.00223836 Iteration 3 RMS(Cart)= 0.00039315 RMS(Int)= 0.00220702 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00220702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00026 0.00000 -0.00019 -0.00019 2.05775 R2 2.86368 0.00150 0.00000 -0.00727 -0.00648 2.85720 R3 2.07963 -0.00007 0.00000 0.00081 0.00081 2.08044 R4 2.07467 0.00100 0.00000 0.00043 0.00043 2.07510 R5 2.96729 -0.00600 0.00000 -0.01376 -0.01528 2.95202 R6 2.52871 0.00180 0.00000 -0.00596 -0.00390 2.52481 R7 2.05723 -0.00002 0.00000 -0.00031 -0.00031 2.05691 R8 2.86147 -0.00042 0.00000 -0.00483 -0.00342 2.85805 R9 2.07071 0.00014 0.00000 0.00036 0.00036 2.07107 R10 2.08445 -0.00159 0.00000 -0.00274 -0.00274 2.08171 R11 2.91266 0.00018 0.00000 0.00077 0.00037 2.91302 R12 2.07079 0.00068 0.00000 0.00192 0.00192 2.07271 R13 2.07389 0.00019 0.00000 -0.00052 -0.00052 2.07337 R14 2.86096 0.01129 0.00000 0.04376 0.04174 2.90270 R15 2.07557 -0.00063 0.00000 -0.00169 -0.00169 2.07388 R16 2.07337 -0.00014 0.00000 -0.00038 -0.00038 2.07299 A1 1.88438 0.00036 0.00000 -0.00534 -0.00244 1.88194 A2 1.90355 0.00109 0.00000 0.01026 0.01264 1.91619 A3 1.98639 0.00011 0.00000 0.02595 0.01823 2.00462 A4 1.82033 0.00088 0.00000 0.00774 0.00649 1.82681 A5 1.91008 -0.00103 0.00000 -0.01724 -0.01533 1.89475 A6 1.95065 -0.00130 0.00000 -0.02264 -0.02043 1.93022 A7 2.03776 -0.00195 0.00000 0.00649 0.00750 2.04526 A8 2.09688 -0.00115 0.00000 -0.00105 -0.00011 2.09677 A9 2.14375 0.00336 0.00000 -0.00121 -0.00405 2.13970 A10 2.09986 0.00094 0.00000 0.00367 0.00442 2.10428 A11 2.09245 -0.00059 0.00000 0.00417 0.00196 2.09441 A12 2.09060 -0.00038 0.00000 -0.00864 -0.00776 2.08284 A13 1.96824 0.00043 0.00000 -0.01486 -0.01312 1.95512 A14 1.91724 -0.00140 0.00000 0.00182 0.00128 1.91853 A15 1.85516 0.00030 0.00000 0.02694 0.02461 1.87977 A16 1.85853 -0.00016 0.00000 -0.00341 -0.00374 1.85479 A17 1.96744 0.00074 0.00000 -0.01315 -0.01177 1.95567 A18 1.89668 0.00001 0.00000 0.00307 0.00285 1.89953 A19 1.95206 -0.00168 0.00000 -0.03002 -0.02667 1.92539 A20 1.90462 -0.00094 0.00000 -0.01542 -0.01295 1.89167 A21 1.92951 -0.00037 0.00000 0.04966 0.03879 1.96829 A22 1.85258 0.00022 0.00000 -0.00118 -0.00323 1.84936 A23 1.92826 0.00219 0.00000 -0.00944 -0.00521 1.92304 A24 1.89430 0.00062 0.00000 0.00480 0.00753 1.90182 A25 1.86227 0.00272 0.00000 0.06516 0.05688 1.91914 A26 1.88835 -0.00139 0.00000 -0.01606 -0.01436 1.87399 A27 1.98720 -0.00153 0.00000 -0.02951 -0.02696 1.96024 A28 1.90183 -0.00164 0.00000 -0.00472 -0.00349 1.89834 A29 1.94987 0.00121 0.00000 -0.01491 -0.01088 1.93899 A30 1.87243 0.00046 0.00000 -0.00024 -0.00204 1.87039 D1 1.18035 0.00089 0.00000 0.18861 0.18959 1.36994 D2 -1.85627 -0.00184 0.00000 0.14238 0.14237 -1.71389 D3 -0.78755 -0.00088 0.00000 0.17720 0.17691 -0.61064 D4 2.45902 -0.00360 0.00000 0.13097 0.12969 2.58871 D5 -2.97870 -0.00009 0.00000 0.17978 0.18016 -2.79853 D6 0.26787 -0.00282 0.00000 0.13355 0.13295 0.40082 D7 2.49697 0.00143 0.00000 -0.23834 -0.23990 2.25707 D8 -1.74180 0.00011 0.00000 -0.26734 -0.26677 -2.00857 D9 0.34035 0.00006 0.00000 -0.24088 -0.24178 0.09857 D10 -1.67639 0.00122 0.00000 -0.24019 -0.24203 -1.91842 D11 0.36803 -0.00010 0.00000 -0.26919 -0.26890 0.09912 D12 2.45017 -0.00015 0.00000 -0.24273 -0.24391 2.20626 D13 0.33103 0.00093 0.00000 -0.25421 -0.25452 0.07651 D14 2.37545 -0.00039 0.00000 -0.28321 -0.28139 2.09405 D15 -1.82559 -0.00044 0.00000 -0.25675 -0.25640 -2.08199 D16 0.02748 -0.00067 0.00000 -0.00825 -0.00769 0.01979 D17 -3.13942 -0.00211 0.00000 -0.04509 -0.04456 3.09921 D18 3.06067 0.00211 0.00000 0.03992 0.04130 3.10197 D19 -0.10623 0.00068 0.00000 0.00309 0.00444 -0.10180 D20 -2.79359 0.00097 0.00000 -0.01949 -0.01926 -2.81284 D21 1.41957 0.00184 0.00000 -0.00691 -0.00713 1.41244 D22 -0.62936 0.00238 0.00000 -0.02652 -0.02527 -0.65463 D23 0.32284 -0.00044 0.00000 -0.05595 -0.05549 0.26734 D24 -1.74719 0.00043 0.00000 -0.04337 -0.04336 -1.79056 D25 2.48706 0.00098 0.00000 -0.06297 -0.06151 2.42555 D26 1.20598 -0.00462 0.00000 -0.09606 -0.09840 1.10758 D27 -0.83809 -0.00342 0.00000 -0.11650 -0.11697 -0.95505 D28 -2.91788 -0.00208 0.00000 -0.08673 -0.08896 -3.00684 D29 -2.91248 -0.00339 0.00000 -0.10415 -0.10524 -3.01773 D30 1.32664 -0.00220 0.00000 -0.12460 -0.12381 1.20282 D31 -0.75315 -0.00086 0.00000 -0.09482 -0.09581 -0.84896 D32 -0.85659 -0.00314 0.00000 -0.11431 -0.11507 -0.97166 D33 -2.90066 -0.00194 0.00000 -0.13476 -0.13364 -3.03429 D34 1.30274 -0.00060 0.00000 -0.10498 -0.10563 1.19711 D35 -1.06092 0.00220 0.00000 0.23086 0.23145 -0.82947 D36 0.97420 0.00119 0.00000 0.24446 0.24386 1.21806 D37 3.04001 0.00145 0.00000 0.23212 0.23268 -3.01050 D38 3.05196 0.00306 0.00000 0.24084 0.24195 -2.98927 D39 -1.19610 0.00205 0.00000 0.25444 0.25437 -0.94174 D40 0.86970 0.00231 0.00000 0.24210 0.24319 1.11289 D41 1.02746 0.00122 0.00000 0.24473 0.24440 1.27185 D42 3.06257 0.00020 0.00000 0.25833 0.25681 -2.96380 D43 -1.15480 0.00046 0.00000 0.24599 0.24563 -0.90917 Item Value Threshold Converged? Maximum Force 0.011289 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.466893 0.001800 NO RMS Displacement 0.119418 0.001200 NO Predicted change in Energy=-2.775219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.379037 1.124656 1.479205 2 6 0 -0.496877 1.453470 -0.545838 3 6 0 0.042762 0.605022 0.583304 4 1 0 0.361566 1.887801 -1.081053 5 1 0 -1.035721 2.318222 -0.136364 6 6 0 0.175281 -0.720998 0.487371 7 1 0 0.601959 -1.295421 1.307588 8 6 0 -0.342537 -1.446302 -0.734596 9 1 0 -0.473697 -2.518790 -0.551022 10 1 0 0.384244 -1.360711 -1.557985 11 6 0 -1.388431 0.687366 -1.574669 12 1 0 -2.335134 1.219409 -1.728700 13 1 0 -0.878124 0.692244 -2.545941 14 6 0 -1.659076 -0.766734 -1.160215 15 1 0 -2.324952 -0.767124 -0.287861 16 1 0 -2.171994 -1.316098 -1.959264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.230727 0.000000 3 C 1.088916 1.511964 0.000000 4 H 2.671632 1.100919 2.125381 0.000000 5 H 2.456869 1.098098 2.148511 1.740722 0.000000 6 C 2.105158 2.499525 1.336074 3.049670 3.330530 7 H 2.436374 3.492711 2.109259 3.987016 4.222015 8 C 3.468632 2.910005 2.468450 3.425206 3.874277 9 H 4.257190 3.972330 3.363276 4.516264 4.887176 10 H 3.924487 3.117760 2.926745 3.283414 4.191879 11 C 3.555463 1.562140 2.590742 2.178806 2.202911 12 H 4.203137 2.198440 3.373014 2.852786 2.330536 13 H 4.239013 2.173759 3.263099 2.260992 2.911134 14 C 3.833771 2.580208 2.796038 3.337037 3.309651 15 H 3.743382 2.887810 2.871895 3.859425 3.347301 16 H 4.928297 3.531897 3.880786 4.177936 4.221654 6 7 8 9 10 6 C 0.000000 7 H 1.088472 0.000000 8 C 1.512417 2.255072 0.000000 9 H 2.175198 2.471456 1.095962 0.000000 10 H 2.153225 2.874573 1.101592 1.758176 0.000000 11 C 2.946302 4.024985 2.520349 3.487696 2.708741 12 H 3.870186 4.916293 3.473428 4.338894 3.752490 13 H 3.508261 4.581609 2.853279 3.801842 2.604660 14 C 2.466070 3.388487 1.541506 2.201350 2.164761 15 H 2.618068 3.375109 2.142621 2.562173 3.050459 16 H 3.442364 4.285740 2.205375 2.512733 2.587927 11 12 13 14 15 11 C 0.000000 12 H 1.096832 0.000000 13 H 1.097181 1.751760 0.000000 14 C 1.536043 2.173705 2.158412 0.000000 15 H 2.156035 2.454065 3.053194 1.097448 0.000000 16 H 2.185349 2.551190 2.460026 1.096980 1.765887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.283615 -2.473292 -0.482369 2 6 0 -1.346364 -0.612386 0.137095 3 6 0 -0.121201 -1.440467 -0.178011 4 1 0 -1.690072 -0.889305 1.145661 5 1 0 -2.171563 -0.901715 -0.527099 6 6 0 1.121388 -0.971360 -0.033086 7 1 0 1.980593 -1.608464 -0.234674 8 6 0 1.344170 0.478255 0.336223 9 1 0 2.362500 0.809793 0.103375 10 1 0 1.216438 0.612896 1.422069 11 6 0 -1.123004 0.933123 0.094763 12 1 0 -1.887628 1.411459 -0.529405 13 1 0 -1.267222 1.331456 1.106859 14 6 0 0.280078 1.317871 -0.397939 15 1 0 0.356151 1.081196 -1.466859 16 1 0 0.454011 2.395765 -0.291831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6631220 4.5526130 2.5784703 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2325760283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998852 -0.003399 0.004195 -0.047594 Ang= -5.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.640578581 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000322164 0.000585679 -0.000155946 2 6 -0.001117412 0.002172619 0.000850318 3 6 0.001793374 0.000500273 -0.001304056 4 1 -0.000455671 0.000828302 0.000640448 5 1 -0.000650683 -0.001011874 0.000923703 6 6 -0.000585663 -0.001249982 -0.000715090 7 1 0.000536283 -0.000067481 -0.000333108 8 6 -0.000508928 0.002052502 -0.000499377 9 1 -0.001209262 0.000537040 0.001694701 10 1 0.000107303 -0.002043733 -0.000450648 11 6 0.002382981 -0.000994773 -0.000642339 12 1 0.000311688 -0.000139066 0.001005090 13 1 -0.000508701 -0.001236375 -0.000727381 14 6 -0.000443633 0.000860976 0.002146409 15 1 -0.001740356 -0.001514471 -0.000988453 16 1 0.001766518 0.000720362 -0.001444270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382981 RMS 0.001123460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477200 RMS 0.000643873 Search for a saddle point. Step number 95 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00015 0.00622 0.01053 0.01358 0.02022 Eigenvalues --- 0.03079 0.03229 0.04204 0.04637 0.04842 Eigenvalues --- 0.05075 0.05689 0.06230 0.07739 0.08305 Eigenvalues --- 0.08471 0.08915 0.09756 0.10104 0.11191 Eigenvalues --- 0.12365 0.15472 0.15998 0.18883 0.19450 Eigenvalues --- 0.21880 0.24572 0.25641 0.26717 0.36015 Eigenvalues --- 0.36021 0.36176 0.36206 0.36249 0.36297 Eigenvalues --- 0.37222 0.37244 0.37294 0.37314 0.38511 Eigenvalues --- 0.41063 0.505491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D13 D11 D14 D7 1 0.26655 0.26428 0.26122 0.25895 0.23678 D8 D12 D15 D1 D2 1 0.23145 0.22747 0.22520 -0.20348 -0.19989 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00393 0.00042 0.00232 -0.00015 2 R2 0.04545 -0.00293 0.00314 0.00622 3 R3 -0.00342 0.00085 -0.00096 0.01053 4 R4 -0.00315 0.00376 0.00170 0.01358 5 R5 -0.14160 -0.01640 -0.00078 0.02022 6 R6 -0.02356 -0.00745 -0.00157 0.03079 7 R7 -0.00393 0.00054 0.00003 0.03229 8 R8 0.03722 0.00374 -0.00133 0.04204 9 R9 -0.00315 0.00086 -0.00065 0.04637 10 R10 -0.00342 -0.00115 -0.00047 0.04842 11 R11 -0.15696 0.00034 0.00021 0.05075 12 R12 0.00006 0.00165 0.00055 0.05689 13 R13 0.00006 -0.00017 0.00034 0.06230 14 R14 -0.01110 0.00568 -0.00009 0.07739 15 R15 0.00006 0.00115 -0.00091 0.08305 16 R16 0.00006 -0.00018 -0.00069 0.08471 17 A1 -0.05191 0.01480 -0.00040 0.08915 18 A2 -0.03436 -0.01803 -0.00005 0.09756 19 A3 0.01824 0.00410 0.00000 0.10104 20 A4 -0.03358 -0.00353 -0.00023 0.11191 21 A5 0.10033 0.01079 0.00013 0.12365 22 A6 -0.00270 -0.00767 -0.00005 0.15472 23 A7 0.00151 -0.01223 0.00062 0.15998 24 A8 0.00729 -0.01429 -0.00114 0.18883 25 A9 -0.00827 0.02637 0.00024 0.19450 26 A10 0.00954 -0.00997 0.00104 0.21880 27 A11 -0.01499 0.02094 0.00166 0.24572 28 A12 0.00513 -0.00955 -0.00032 0.25641 29 A13 -0.02792 -0.00938 -0.00110 0.26717 30 A14 -0.04050 -0.00161 0.00020 0.36015 31 A15 0.00434 0.01219 0.00011 0.36021 32 A16 -0.03582 -0.00340 -0.00033 0.36176 33 A17 0.01488 0.00077 0.00013 0.36206 34 A18 0.08732 0.00128 -0.00027 0.36249 35 A19 0.08274 0.01068 0.00000 0.36297 36 A20 0.02340 -0.01581 -0.00022 0.37222 37 A21 -0.00599 -0.00495 0.00052 0.37244 38 A22 -0.04606 -0.00180 -0.00039 0.37294 39 A23 -0.03331 0.02656 0.00022 0.37314 40 A24 -0.02380 -0.01571 -0.00012 0.38511 41 A25 0.00157 0.00849 -0.00028 0.41063 42 A26 0.16224 -0.00930 0.00162 0.50549 43 A27 -0.05705 0.00289 0.000001000.00000 44 A28 0.09203 -0.00827 0.000001000.00000 45 A29 0.04096 0.00193 0.000001000.00000 46 A30 -0.23567 0.00320 0.000001000.00000 47 D1 -0.24965 -0.20348 0.000001000.00000 48 D2 -0.26046 -0.19989 0.000001000.00000 49 D3 -0.16507 -0.19806 0.000001000.00000 50 D4 -0.17588 -0.19447 0.000001000.00000 51 D5 -0.14720 -0.17606 0.000001000.00000 52 D6 -0.15801 -0.17247 0.000001000.00000 53 D7 0.16818 0.23678 0.000001000.00000 54 D8 0.17149 0.23145 0.000001000.00000 55 D9 0.15381 0.19770 0.000001000.00000 56 D10 0.18762 0.26655 0.000001000.00000 57 D11 0.19093 0.26122 0.000001000.00000 58 D12 0.17325 0.22747 0.000001000.00000 59 D13 0.20258 0.26428 0.000001000.00000 60 D14 0.20589 0.25895 0.000001000.00000 61 D15 0.18821 0.22520 0.000001000.00000 62 D16 0.05610 -0.00468 0.000001000.00000 63 D17 0.05022 0.02181 0.000001000.00000 64 D18 0.06701 -0.00825 0.000001000.00000 65 D19 0.06114 0.01824 0.000001000.00000 66 D20 0.00342 0.09067 0.000001000.00000 67 D21 0.09181 0.10180 0.000001000.00000 68 D22 0.00698 0.09403 0.000001000.00000 69 D23 -0.00222 0.11680 0.000001000.00000 70 D24 0.08617 0.12794 0.000001000.00000 71 D25 0.00135 0.12017 0.000001000.00000 72 D26 0.02622 -0.05461 0.000001000.00000 73 D27 -0.17887 -0.04398 0.000001000.00000 74 D28 0.03956 -0.04371 0.000001000.00000 75 D29 0.00376 -0.05741 0.000001000.00000 76 D30 -0.20134 -0.04679 0.000001000.00000 77 D31 0.01709 -0.04651 0.000001000.00000 78 D32 0.02359 -0.06033 0.000001000.00000 79 D33 -0.18151 -0.04970 0.000001000.00000 80 D34 0.03692 -0.04943 0.000001000.00000 81 D35 -0.12071 -0.10050 0.000001000.00000 82 D36 0.12977 -0.11171 0.000001000.00000 83 D37 -0.07762 -0.11175 0.000001000.00000 84 D38 -0.19921 -0.13077 0.000001000.00000 85 D39 0.05127 -0.14199 0.000001000.00000 86 D40 -0.15611 -0.14202 0.000001000.00000 87 D41 -0.11142 -0.13445 0.000001000.00000 88 D42 0.13905 -0.14566 0.000001000.00000 89 D43 -0.06833 -0.14570 0.000001000.00000 RFO step: Lambda0=2.250957655D-03 Lambda=-1.72378106D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09291583 RMS(Int)= 0.01898965 Iteration 2 RMS(Cart)= 0.01510627 RMS(Int)= 0.00106217 Iteration 3 RMS(Cart)= 0.00027022 RMS(Int)= 0.00102197 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00102197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 0.00025 0.00000 0.00072 0.00072 2.05848 R2 2.85720 -0.00029 0.00000 -0.00298 -0.00327 2.85393 R3 2.08044 -0.00034 0.00000 -0.00117 -0.00117 2.07926 R4 2.07510 -0.00013 0.00000 -0.00391 -0.00391 2.07119 R5 2.95202 0.00092 0.00000 0.01472 0.01376 2.96578 R6 2.52481 0.00148 0.00000 0.00603 0.00627 2.53108 R7 2.05691 -0.00001 0.00000 -0.00051 -0.00051 2.05640 R8 2.85805 -0.00054 0.00000 -0.00555 -0.00493 2.85312 R9 2.07107 -0.00010 0.00000 0.00044 0.00044 2.07151 R10 2.08171 0.00025 0.00000 0.00204 0.00204 2.08375 R11 2.91302 -0.00122 0.00000 -0.01112 -0.01024 2.90279 R12 2.07271 -0.00048 0.00000 -0.00231 -0.00231 2.07040 R13 2.07337 0.00040 0.00000 0.00026 0.00026 2.07363 R14 2.90270 -0.00076 0.00000 -0.01043 -0.01086 2.89184 R15 2.07388 0.00027 0.00000 -0.00001 -0.00001 2.07386 R16 2.07299 -0.00014 0.00000 0.00056 0.00056 2.07355 A1 1.88194 -0.00005 0.00000 -0.01664 -0.01515 1.86679 A2 1.91619 0.00012 0.00000 0.01309 0.01415 1.93034 A3 2.00462 -0.00090 0.00000 -0.00532 -0.00958 1.99504 A4 1.82681 -0.00005 0.00000 0.00656 0.00611 1.83293 A5 1.89475 0.00021 0.00000 -0.00473 -0.00454 1.89022 A6 1.93022 0.00073 0.00000 0.00716 0.00910 1.93932 A7 2.04526 -0.00063 0.00000 0.00656 0.00770 2.05297 A8 2.09677 0.00045 0.00000 0.01299 0.01423 2.11100 A9 2.13970 0.00022 0.00000 -0.01937 -0.02174 2.11797 A10 2.10428 0.00010 0.00000 0.00508 0.00592 2.11020 A11 2.09441 0.00003 0.00000 -0.00933 -0.01100 2.08341 A12 2.08284 -0.00015 0.00000 0.00411 0.00491 2.08776 A13 1.95512 -0.00011 0.00000 -0.00720 -0.00674 1.94838 A14 1.91853 -0.00024 0.00000 0.01210 0.01197 1.93049 A15 1.87977 0.00060 0.00000 0.00452 0.00358 1.88335 A16 1.85479 0.00007 0.00000 0.00202 0.00198 1.85676 A17 1.95567 -0.00053 0.00000 -0.01935 -0.01908 1.93659 A18 1.89953 0.00020 0.00000 0.00885 0.00893 1.90845 A19 1.92539 -0.00038 0.00000 -0.02716 -0.02593 1.89946 A20 1.89167 0.00043 0.00000 0.03015 0.03073 1.92240 A21 1.96829 0.00096 0.00000 0.02218 0.01685 1.98514 A22 1.84936 0.00037 0.00000 0.00394 0.00378 1.85314 A23 1.92304 -0.00092 0.00000 -0.04610 -0.04447 1.87858 A24 1.90182 -0.00047 0.00000 0.01797 0.01797 1.91980 A25 1.91914 -0.00003 0.00000 0.01101 0.00815 1.92729 A26 1.87399 0.00039 0.00000 0.02009 0.02042 1.89441 A27 1.96024 -0.00025 0.00000 -0.02393 -0.02321 1.93703 A28 1.89834 0.00010 0.00000 0.01976 0.01978 1.91812 A29 1.93899 -0.00010 0.00000 -0.01953 -0.01855 1.92043 A30 1.87039 -0.00008 0.00000 -0.00492 -0.00502 1.86537 D1 1.36994 -0.00036 0.00000 0.15664 0.15665 1.52659 D2 -1.71389 -0.00105 0.00000 0.15265 0.15217 -1.56173 D3 -0.61064 -0.00034 0.00000 0.15113 0.15049 -0.46015 D4 2.58871 -0.00103 0.00000 0.14715 0.14601 2.73472 D5 -2.79853 -0.00072 0.00000 0.13483 0.13398 -2.66455 D6 0.40082 -0.00141 0.00000 0.13085 0.12950 0.53032 D7 2.25707 0.00037 0.00000 -0.25465 -0.25502 2.00205 D8 -2.00857 0.00085 0.00000 -0.24758 -0.24767 -2.25624 D9 0.09857 0.00115 0.00000 -0.19019 -0.19052 -0.09195 D10 -1.91842 -0.00015 0.00000 -0.28313 -0.28383 -2.20226 D11 0.09912 0.00033 0.00000 -0.27606 -0.27648 -0.17736 D12 2.20626 0.00064 0.00000 -0.21866 -0.21933 1.98693 D13 0.07651 0.00031 0.00000 -0.27410 -0.27418 -0.19768 D14 2.09405 0.00079 0.00000 -0.26703 -0.26683 1.82722 D15 -2.08199 0.00109 0.00000 -0.20963 -0.20968 -2.29167 D16 0.01979 -0.00020 0.00000 -0.00028 -0.00076 0.01903 D17 3.09921 -0.00044 0.00000 -0.00269 -0.00359 3.09562 D18 3.10197 0.00047 0.00000 0.00357 0.00361 3.10558 D19 -0.10180 0.00023 0.00000 0.00116 0.00078 -0.10102 D20 -2.81284 0.00076 0.00000 -0.03932 -0.03909 -2.85193 D21 1.41244 0.00089 0.00000 -0.04520 -0.04508 1.36736 D22 -0.65463 0.00044 0.00000 -0.06525 -0.06488 -0.71951 D23 0.26734 0.00053 0.00000 -0.04167 -0.04184 0.22551 D24 -1.79056 0.00066 0.00000 -0.04755 -0.04784 -1.83839 D25 2.42555 0.00021 0.00000 -0.06760 -0.06763 2.35792 D26 1.10758 -0.00071 0.00000 -0.00780 -0.00840 1.09918 D27 -0.95505 -0.00104 0.00000 -0.04916 -0.04944 -1.00450 D28 -3.00684 -0.00105 0.00000 -0.04216 -0.04264 -3.04948 D29 -3.01773 -0.00078 0.00000 -0.02635 -0.02661 -3.04434 D30 1.20282 -0.00111 0.00000 -0.06771 -0.06766 1.13517 D31 -0.84896 -0.00111 0.00000 -0.06071 -0.06086 -0.90982 D32 -0.97166 -0.00088 0.00000 -0.02973 -0.02993 -1.00158 D33 -3.03429 -0.00121 0.00000 -0.07109 -0.07097 -3.10526 D34 1.19711 -0.00121 0.00000 -0.06409 -0.06417 1.13294 D35 -0.82947 -0.00030 0.00000 0.13812 0.13826 -0.69122 D36 1.21806 0.00021 0.00000 0.18019 0.18015 1.39821 D37 -3.01050 0.00012 0.00000 0.17486 0.17505 -2.83546 D38 -2.98927 0.00019 0.00000 0.19209 0.19229 -2.79698 D39 -0.94174 0.00070 0.00000 0.23416 0.23418 -0.70755 D40 1.11289 0.00061 0.00000 0.22883 0.22908 1.34197 D41 1.27185 0.00053 0.00000 0.20284 0.20263 1.47448 D42 -2.96380 0.00104 0.00000 0.24491 0.24452 -2.71928 D43 -0.90917 0.00095 0.00000 0.23958 0.23942 -0.66976 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.429011 0.001800 NO RMS Displacement 0.102673 0.001200 NO Predicted change in Energy= 1.206803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.307611 1.152706 1.508304 2 6 0 -0.441065 1.442664 -0.576994 3 6 0 0.024026 0.620335 0.601259 4 1 0 0.456820 1.719611 -1.149498 5 1 0 -0.867107 2.394248 -0.238986 6 6 0 0.144488 -0.711008 0.517726 7 1 0 0.511971 -1.292949 1.360627 8 6 0 -0.315003 -1.419009 -0.734121 9 1 0 -0.435447 -2.495874 -0.568299 10 1 0 0.431671 -1.309695 -1.538121 11 6 0 -1.427274 0.691909 -1.539722 12 1 0 -2.403969 1.186863 -1.501678 13 1 0 -1.081153 0.777945 -2.577460 14 6 0 -1.639157 -0.780115 -1.179090 15 1 0 -2.360518 -0.863022 -0.356204 16 1 0 -2.067588 -1.318599 -2.033784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.234516 0.000000 3 C 1.089299 1.510236 0.000000 4 H 2.721683 1.100299 2.112077 0.000000 5 H 2.444261 1.096027 2.155666 1.742685 0.000000 6 C 2.116905 2.485878 1.339389 2.963967 3.352395 7 H 2.458617 3.485144 2.115511 3.921644 4.249240 8 C 3.468406 2.868754 2.461119 3.258710 3.884702 9 H 4.263397 3.938551 3.360020 4.347901 4.920169 10 H 3.919122 3.043175 2.910006 3.054236 4.134462 11 C 3.537319 1.569422 2.587507 2.181342 2.214421 12 H 4.051398 2.184827 3.261665 2.931206 2.326825 13 H 4.331580 2.203050 3.369053 2.300255 2.850739 14 C 3.840285 2.595898 2.810174 3.262304 3.399476 15 H 3.828637 3.008195 2.967007 3.903422 3.585223 16 H 4.929027 3.520282 3.883009 4.047878 4.295077 6 7 8 9 10 6 C 0.000000 7 H 1.088201 0.000000 8 C 1.509808 2.255604 0.000000 9 H 2.168299 2.462800 1.096194 0.000000 10 H 2.160418 2.899909 1.102673 1.760530 0.000000 11 C 2.944776 4.014021 2.518356 3.476973 2.731684 12 H 3.764910 4.779641 3.426878 4.278882 3.778226 13 H 3.646829 4.726011 2.968416 3.895068 2.779767 14 C 2.462793 3.367568 1.536088 2.183074 2.167415 15 H 2.657427 3.373950 2.153154 2.533197 3.064761 16 H 3.431129 4.263427 2.184206 2.489479 2.547951 11 12 13 14 15 11 C 0.000000 12 H 1.095610 0.000000 13 H 1.097316 1.753387 0.000000 14 C 1.530296 2.134948 2.166647 0.000000 15 H 2.165519 2.348623 3.043605 1.097441 0.000000 16 H 2.167082 2.583337 2.379944 1.097278 1.762848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.286958 -2.462278 -0.549079 2 6 0 -1.324321 -0.627398 0.192643 3 6 0 -0.116426 -1.444948 -0.199038 4 1 0 -1.527696 -0.842698 1.252333 5 1 0 -2.215070 -0.974126 -0.343660 6 6 0 1.125565 -0.962234 -0.063348 7 1 0 1.992125 -1.569795 -0.316578 8 6 0 1.319740 0.471789 0.367225 9 1 0 2.337912 0.821464 0.160601 10 1 0 1.170478 0.574044 1.454953 11 6 0 -1.135222 0.922294 0.032079 12 1 0 -1.818567 1.283362 -0.744471 13 1 0 -1.424915 1.436241 0.957302 14 6 0 0.283038 1.331326 -0.371700 15 1 0 0.419174 1.190852 -1.451566 16 1 0 0.439269 2.397960 -0.166997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6433100 4.5756190 2.5918639 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3759348144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000221 0.002830 -0.004212 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639359360 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000436629 -0.000475563 -0.000196141 2 6 0.001569467 -0.002082813 -0.003247753 3 6 0.000507366 -0.002571273 0.000163977 4 1 -0.000285144 0.001462572 -0.000571671 5 1 -0.001467011 -0.000712976 0.000304230 6 6 -0.000048305 0.003539626 0.000279232 7 1 0.000589509 -0.000031110 -0.000257610 8 6 -0.000082091 -0.003061076 0.002398346 9 1 0.000284199 0.000052360 0.001122688 10 1 -0.000562446 -0.000998797 0.000197805 11 6 -0.004687319 0.006242348 0.004230578 12 1 -0.000096468 0.002169317 -0.001874747 13 1 0.001759051 -0.000182669 0.001375257 14 6 0.001261204 -0.003193266 -0.003235967 15 1 0.000804173 -0.000559402 -0.000125054 16 1 0.000017184 0.000402723 -0.000563170 ------------------------------------------------------------------- Cartesian Forces: Max 0.006242348 RMS 0.001918382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004933326 RMS 0.001025940 Search for a saddle point. Step number 96 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 50 66 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00064 0.00619 0.01075 0.01369 0.02049 Eigenvalues --- 0.03109 0.03255 0.04158 0.04649 0.04819 Eigenvalues --- 0.05124 0.05749 0.06213 0.07702 0.08411 Eigenvalues --- 0.08577 0.09021 0.09682 0.10139 0.11189 Eigenvalues --- 0.12377 0.15460 0.15998 0.19044 0.19684 Eigenvalues --- 0.21940 0.24612 0.25738 0.26679 0.36014 Eigenvalues --- 0.36021 0.36177 0.36206 0.36249 0.36297 Eigenvalues --- 0.37222 0.37249 0.37297 0.37317 0.38298 Eigenvalues --- 0.40990 0.505611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D15 D11 D14 D10 1 0.24891 0.24837 0.24717 0.24663 0.24595 D13 D9 D8 D7 D1 1 0.24540 0.23889 0.23715 0.23593 -0.18864 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00332 0.00161 0.00139 -0.00064 2 R2 0.05203 -0.00150 0.00190 0.00619 3 R3 -0.00194 -0.00022 -0.00110 0.01075 4 R4 -0.00192 0.00226 -0.00111 0.01369 5 R5 -0.16611 -0.00297 -0.00024 0.02049 6 R6 -0.02846 -0.00071 -0.00123 0.03109 7 R7 -0.00340 0.00006 0.00128 0.03255 8 R8 0.04173 0.00443 0.00396 0.04158 9 R9 -0.00190 0.00086 -0.00032 0.04649 10 R10 -0.00177 -0.00027 -0.00028 0.04819 11 R11 -0.18597 -0.01081 0.00144 0.05124 12 R12 0.00187 -0.00005 -0.00018 0.05749 13 R13 0.00199 0.00096 0.00196 0.06213 14 R14 -0.01566 -0.00914 -0.00005 0.07702 15 R15 0.00200 0.00145 0.00072 0.08411 16 R16 0.00199 0.00002 -0.00117 0.08577 17 A1 -0.06661 -0.00052 0.00096 0.09021 18 A2 -0.03793 -0.01279 0.00005 0.09682 19 A3 0.02886 0.00866 -0.00025 0.10139 20 A4 -0.04299 -0.00455 0.00049 0.11189 21 A5 0.12041 0.00744 0.00019 0.12377 22 A6 -0.00576 0.00114 0.00023 0.15460 23 A7 -0.00027 -0.01862 -0.00045 0.15998 24 A8 0.00863 -0.00984 0.00180 0.19044 25 A9 -0.00814 0.02827 -0.00065 0.19684 26 A10 0.01188 -0.00748 -0.00031 0.21940 27 A11 -0.01748 0.01547 -0.00443 0.24612 28 A12 0.00527 -0.00731 0.00463 0.25738 29 A13 -0.03032 -0.01117 0.00163 0.26679 30 A14 -0.05163 0.00429 -0.00024 0.36014 31 A15 0.00667 0.00488 -0.00012 0.36021 32 A16 -0.04331 -0.00108 0.00045 0.36177 33 A17 0.01224 -0.00331 -0.00044 0.36206 34 A18 0.10902 0.00665 0.00029 0.36249 35 A19 0.09774 -0.00364 0.00019 0.36297 36 A20 0.02715 0.01049 0.00051 0.37222 37 A21 -0.00075 -0.00191 -0.00096 0.37249 38 A22 -0.05822 -0.00212 0.00084 0.37297 39 A23 -0.04446 0.00066 -0.00077 0.37317 40 A24 -0.02562 -0.00380 0.00196 0.38298 41 A25 0.00769 -0.00739 0.00042 0.40990 42 A26 0.15956 0.00846 -0.00162 0.50561 43 A27 -0.03642 -0.00201 0.000001000.00000 44 A28 0.06023 0.00454 0.000001000.00000 45 A29 0.02180 -0.00293 0.000001000.00000 46 A30 -0.21620 -0.00014 0.000001000.00000 47 D1 -0.26391 -0.18864 0.000001000.00000 48 D2 -0.26885 -0.18407 0.000001000.00000 49 D3 -0.15792 -0.17659 0.000001000.00000 50 D4 -0.16287 -0.17203 0.000001000.00000 51 D5 -0.14140 -0.17436 0.000001000.00000 52 D6 -0.14635 -0.16979 0.000001000.00000 53 D7 0.16360 0.23593 0.000001000.00000 54 D8 0.16491 0.23715 0.000001000.00000 55 D9 0.15169 0.23889 0.000001000.00000 56 D10 0.18193 0.24595 0.000001000.00000 57 D11 0.18324 0.24717 0.000001000.00000 58 D12 0.17002 0.24891 0.000001000.00000 59 D13 0.19682 0.24540 0.000001000.00000 60 D14 0.19813 0.24663 0.000001000.00000 61 D15 0.18491 0.24837 0.000001000.00000 62 D16 0.04809 -0.00374 0.000001000.00000 63 D17 0.04248 0.00807 0.000001000.00000 64 D18 0.05291 -0.00867 0.000001000.00000 65 D19 0.04730 0.00314 0.000001000.00000 66 D20 0.01463 0.08742 0.000001000.00000 67 D21 0.12193 0.09312 0.000001000.00000 68 D22 0.01524 0.07951 0.000001000.00000 69 D23 0.00936 0.09905 0.000001000.00000 70 D24 0.11666 0.10476 0.000001000.00000 71 D25 0.00996 0.09115 0.000001000.00000 72 D26 0.03400 0.00416 0.000001000.00000 73 D27 -0.14524 -0.00225 0.000001000.00000 74 D28 0.04211 -0.00603 0.000001000.00000 75 D29 0.00845 -0.00856 0.000001000.00000 76 D30 -0.17078 -0.01498 0.000001000.00000 77 D31 0.01657 -0.01876 0.000001000.00000 78 D32 0.02915 -0.00779 0.000001000.00000 79 D33 -0.15009 -0.01420 0.000001000.00000 80 D34 0.03726 -0.01798 0.000001000.00000 81 D35 -0.12674 -0.16704 0.000001000.00000 82 D36 0.11404 -0.15832 0.000001000.00000 83 D37 -0.10075 -0.15752 0.000001000.00000 84 D38 -0.21843 -0.16171 0.000001000.00000 85 D39 0.02235 -0.15300 0.000001000.00000 86 D40 -0.19244 -0.15219 0.000001000.00000 87 D41 -0.11143 -0.15757 0.000001000.00000 88 D42 0.12935 -0.14886 0.000001000.00000 89 D43 -0.08543 -0.14806 0.000001000.00000 RFO step: Lambda0=1.106306388D-03 Lambda=-1.46974237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08660605 RMS(Int)= 0.00469831 Iteration 2 RMS(Cart)= 0.00598875 RMS(Int)= 0.00147219 Iteration 3 RMS(Cart)= 0.00002042 RMS(Int)= 0.00147207 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 -0.00028 0.00000 -0.00177 -0.00177 2.05671 R2 2.85393 0.00157 0.00000 -0.00160 -0.00132 2.85262 R3 2.07926 0.00043 0.00000 0.00151 0.00151 2.08078 R4 2.07119 0.00004 0.00000 -0.00108 -0.00108 2.07011 R5 2.96578 -0.00240 0.00000 -0.01142 -0.01247 2.95330 R6 2.53108 -0.00193 0.00000 -0.00759 -0.00643 2.52465 R7 2.05640 0.00002 0.00000 0.00013 0.00013 2.05653 R8 2.85312 0.00024 0.00000 -0.00096 -0.00005 2.85308 R9 2.07151 0.00009 0.00000 -0.00056 -0.00056 2.07095 R10 2.08375 -0.00062 0.00000 -0.00104 -0.00104 2.08271 R11 2.90279 0.00204 0.00000 0.01524 0.01532 2.91810 R12 2.07040 0.00100 0.00000 0.00255 0.00255 2.07295 R13 2.07363 -0.00076 0.00000 -0.00254 -0.00254 2.07109 R14 2.89184 0.00493 0.00000 0.02932 0.02814 2.91998 R15 2.07386 -0.00058 0.00000 -0.00193 -0.00193 2.07193 R16 2.07355 0.00023 0.00000 0.00001 0.00001 2.07357 A1 1.86679 0.00034 0.00000 0.01018 0.01186 1.87865 A2 1.93034 0.00002 0.00000 0.00404 0.00589 1.93623 A3 1.99504 0.00072 0.00000 0.00090 -0.00476 1.99028 A4 1.83293 0.00020 0.00000 0.00150 0.00071 1.83363 A5 1.89022 -0.00019 0.00000 -0.00692 -0.00564 1.88458 A6 1.93932 -0.00108 0.00000 -0.00913 -0.00721 1.93211 A7 2.05297 -0.00027 0.00000 0.01354 0.01466 2.06762 A8 2.11100 -0.00115 0.00000 0.00075 0.00184 2.11284 A9 2.11797 0.00143 0.00000 -0.01387 -0.01609 2.10188 A10 2.11020 -0.00013 0.00000 0.00345 0.00424 2.11444 A11 2.08341 0.00037 0.00000 0.00005 -0.00164 2.08177 A12 2.08776 -0.00023 0.00000 -0.00391 -0.00303 2.08473 A13 1.94838 0.00022 0.00000 -0.00065 0.00027 1.94865 A14 1.93049 -0.00027 0.00000 -0.00487 -0.00522 1.92527 A15 1.88335 -0.00055 0.00000 0.01150 0.01046 1.89381 A16 1.85676 -0.00021 0.00000 -0.00197 -0.00211 1.85465 A17 1.93659 0.00117 0.00000 0.00276 0.00338 1.93997 A18 1.90845 -0.00036 0.00000 -0.00733 -0.00739 1.90106 A19 1.89946 0.00058 0.00000 0.01752 0.01916 1.91862 A20 1.92240 -0.00114 0.00000 -0.03458 -0.03226 1.89015 A21 1.98514 -0.00131 0.00000 0.00797 0.00028 1.98542 A22 1.85314 -0.00032 0.00000 -0.00008 -0.00091 1.85223 A23 1.87858 0.00168 0.00000 0.02166 0.02355 1.90213 A24 1.91980 0.00064 0.00000 -0.01111 -0.00921 1.91059 A25 1.92729 0.00154 0.00000 0.03438 0.02923 1.95652 A26 1.89441 -0.00119 0.00000 -0.02116 -0.01934 1.87507 A27 1.93703 0.00002 0.00000 -0.00090 0.00032 1.93735 A28 1.91812 -0.00093 0.00000 -0.01123 -0.01026 1.90786 A29 1.92043 0.00008 0.00000 -0.00629 -0.00423 1.91620 A30 1.86537 0.00039 0.00000 0.00361 0.00271 1.86809 D1 1.52659 -0.00018 0.00000 0.13637 0.13712 1.66370 D2 -1.56173 -0.00045 0.00000 0.12737 0.12746 -1.43427 D3 -0.46015 -0.00061 0.00000 0.12703 0.12668 -0.33347 D4 2.73472 -0.00088 0.00000 0.11803 0.11702 2.85175 D5 -2.66455 0.00026 0.00000 0.13532 0.13534 -2.52921 D6 0.53032 -0.00001 0.00000 0.12632 0.12568 0.65600 D7 2.00205 0.00090 0.00000 -0.17523 -0.17569 1.82636 D8 -2.25624 0.00021 0.00000 -0.18457 -0.18414 -2.44038 D9 -0.09195 -0.00079 0.00000 -0.22024 -0.22012 -0.31207 D10 -2.20226 0.00165 0.00000 -0.16664 -0.16764 -2.36990 D11 -0.17736 0.00097 0.00000 -0.17597 -0.17609 -0.35345 D12 1.98693 -0.00004 0.00000 -0.21164 -0.21207 1.77486 D13 -0.19768 0.00120 0.00000 -0.17379 -0.17388 -0.37155 D14 1.82722 0.00051 0.00000 -0.18313 -0.18233 1.64489 D15 -2.29167 -0.00050 0.00000 -0.21880 -0.21831 -2.50998 D16 0.01903 0.00009 0.00000 0.00041 0.00061 0.01965 D17 3.09562 0.00016 0.00000 -0.00696 -0.00672 3.08890 D18 3.10558 0.00040 0.00000 0.01007 0.01089 3.11648 D19 -0.10102 0.00047 0.00000 0.00270 0.00357 -0.09745 D20 -2.85193 -0.00003 0.00000 -0.03575 -0.03567 -2.88760 D21 1.36736 0.00026 0.00000 -0.02968 -0.02981 1.33755 D22 -0.71951 0.00119 0.00000 -0.02499 -0.02415 -0.74366 D23 0.22551 0.00004 0.00000 -0.04275 -0.04260 0.18291 D24 -1.83839 0.00033 0.00000 -0.03668 -0.03674 -1.87514 D25 2.35792 0.00127 0.00000 -0.03199 -0.03108 2.32684 D26 1.09918 -0.00212 0.00000 -0.08111 -0.08285 1.01633 D27 -1.00450 -0.00117 0.00000 -0.07492 -0.07546 -1.07996 D28 -3.04948 -0.00094 0.00000 -0.06602 -0.06741 -3.11689 D29 -3.04434 -0.00148 0.00000 -0.07257 -0.07334 -3.11768 D30 1.13517 -0.00053 0.00000 -0.06639 -0.06595 1.06922 D31 -0.90982 -0.00030 0.00000 -0.05749 -0.05789 -0.96771 D32 -1.00158 -0.00126 0.00000 -0.07783 -0.07843 -1.08002 D33 -3.10526 -0.00031 0.00000 -0.07164 -0.07105 3.10688 D34 1.13294 -0.00008 0.00000 -0.06274 -0.06299 1.06995 D35 -0.69122 0.00187 0.00000 0.20138 0.20132 -0.48990 D36 1.39821 0.00078 0.00000 0.18968 0.18898 1.58719 D37 -2.83546 0.00075 0.00000 0.18360 0.18372 -2.65173 D38 -2.79698 0.00079 0.00000 0.15911 0.15961 -2.63737 D39 -0.70755 -0.00030 0.00000 0.14740 0.14727 -0.56028 D40 1.34197 -0.00033 0.00000 0.14132 0.14201 1.48398 D41 1.47448 -0.00010 0.00000 0.15305 0.15258 1.62706 D42 -2.71928 -0.00119 0.00000 0.14134 0.14023 -2.57904 D43 -0.66976 -0.00122 0.00000 0.13527 0.13498 -0.53478 Item Value Threshold Converged? Maximum Force 0.004933 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.327615 0.001800 NO RMS Displacement 0.087981 0.001200 NO Predicted change in Energy= 1.107717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.261177 1.173529 1.517458 2 6 0 -0.401104 1.423445 -0.610532 3 6 0 0.014267 0.632245 0.606094 4 1 0 0.494506 1.572118 -1.233590 5 1 0 -0.723456 2.432168 -0.330196 6 6 0 0.123136 -0.697824 0.543489 7 1 0 0.443998 -1.277615 1.406748 8 6 0 -0.295118 -1.414290 -0.717934 9 1 0 -0.399440 -2.492919 -0.554613 10 1 0 0.472798 -1.293250 -1.499169 11 6 0 -1.487115 0.720014 -1.486986 12 1 0 -2.462144 1.196940 -1.328312 13 1 0 -1.236663 0.882759 -2.541472 14 6 0 -1.619046 -0.795670 -1.216991 15 1 0 -2.372971 -0.960991 -0.438271 16 1 0 -1.974519 -1.304649 -2.121763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.242635 0.000000 3 C 1.088364 1.509539 0.000000 4 H 2.789548 1.101101 2.120950 0.000000 5 H 2.442847 1.095455 2.158842 1.743341 0.000000 6 C 2.114150 2.471108 1.335985 2.906641 3.358109 7 H 2.460444 3.475534 2.115013 3.885217 4.259392 8 C 3.464570 2.841744 2.457046 3.131779 3.889609 9 H 4.262948 3.916763 3.359322 4.217188 4.940834 10 H 3.902540 2.988948 2.889622 2.877731 4.083658 11 C 3.505550 1.562820 2.577370 2.171892 2.202909 12 H 3.938963 2.194174 3.192713 2.981864 2.354795 13 H 4.336240 2.172333 3.396286 2.276558 2.748416 14 C 3.858781 2.603007 2.833776 3.173924 3.465173 15 H 3.914049 3.098946 3.054177 3.907889 3.774401 16 H 4.937978 3.493129 3.892047 3.893677 4.328819 6 7 8 9 10 6 C 0.000000 7 H 1.088267 0.000000 8 C 1.509784 2.253718 0.000000 9 H 2.168243 2.456682 1.095900 0.000000 10 H 2.156212 2.906102 1.102123 1.758462 0.000000 11 C 2.953981 4.011660 2.562724 3.517854 2.809740 12 H 3.711798 4.695704 3.447765 4.297490 3.852807 13 H 3.723477 4.804194 3.080298 4.005466 2.956970 14 C 2.478721 3.372303 1.544193 2.192450 2.168645 15 H 2.695117 3.382257 2.145032 2.501033 3.055208 16 H 3.445571 4.277890 2.191607 2.519686 2.525294 11 12 13 14 15 11 C 0.000000 12 H 1.096958 0.000000 13 H 1.095971 1.752789 0.000000 14 C 1.545187 2.166495 2.172002 0.000000 15 H 2.170327 2.335977 3.018951 1.096420 0.000000 16 H 2.177100 2.669324 2.346347 1.097284 1.763805 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.182549 -2.458555 -0.594500 2 6 0 -1.154436 -0.866369 0.246229 3 6 0 0.164874 -1.440268 -0.210683 4 1 0 -1.224471 -1.016451 1.334803 5 1 0 -1.993632 -1.431631 -0.173591 6 6 0 1.288856 -0.727218 -0.096314 7 1 0 2.249575 -1.138124 -0.400454 8 6 0 1.210031 0.704603 0.376046 9 1 0 2.143527 1.245647 0.184075 10 1 0 1.051551 0.739627 1.466152 11 6 0 -1.318048 0.660971 -0.041646 12 1 0 -1.994176 0.810783 -0.892365 13 1 0 -1.808864 1.123315 0.822351 14 6 0 0.015891 1.387248 -0.325778 15 1 0 0.215268 1.370773 -1.403793 16 1 0 -0.064335 2.440811 -0.029802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6439180 4.5411742 2.5868361 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0883711284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995010 -0.001770 -0.000387 -0.099761 Ang= -11.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639219549 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000698901 0.000045393 -0.000023209 2 6 0.000296360 0.000178408 -0.001052263 3 6 0.000048806 0.001002770 0.000214540 4 1 -0.000071855 0.000433581 0.000200555 5 1 -0.001155764 -0.000164709 0.000457672 6 6 -0.001494620 -0.001320018 0.000290243 7 1 0.000658557 0.000070950 -0.000185872 8 6 0.000265184 0.001428654 -0.001236596 9 1 -0.000890029 0.000306167 0.000534209 10 1 0.000321012 -0.000903946 0.000029310 11 6 0.000828923 -0.000279360 0.000727958 12 1 0.000749855 -0.000106215 0.000246381 13 1 -0.000011726 0.000255369 -0.000421009 14 6 -0.000065214 -0.000043008 0.000190671 15 1 -0.000417419 -0.000616951 -0.000310345 16 1 0.000239029 -0.000287086 0.000337753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494620 RMS 0.000611753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072660 RMS 0.000337865 Search for a saddle point. Step number 97 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 67 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00084 0.00419 0.01040 0.01385 0.02049 Eigenvalues --- 0.03115 0.03233 0.04100 0.04634 0.04788 Eigenvalues --- 0.05146 0.05804 0.06183 0.07808 0.08473 Eigenvalues --- 0.08682 0.09066 0.09653 0.10210 0.11252 Eigenvalues --- 0.12364 0.15450 0.16004 0.19262 0.20104 Eigenvalues --- 0.21993 0.24551 0.25653 0.26672 0.36014 Eigenvalues --- 0.36021 0.36177 0.36205 0.36248 0.36297 Eigenvalues --- 0.37221 0.37247 0.37297 0.37317 0.38078 Eigenvalues --- 0.40947 0.505831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D11 D13 D14 D12 1 0.26172 0.25979 0.25388 0.25196 0.24819 D7 D8 D15 D9 D1 1 0.24762 0.24570 0.24036 0.23410 -0.18136 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00075 0.00080 -0.00084 2 R2 0.05782 -0.00130 -0.00138 0.00419 3 R3 -0.00062 0.00008 -0.00024 0.01040 4 R4 -0.00099 0.00147 0.00044 0.01385 5 R5 -0.19244 0.00107 -0.00027 0.02049 6 R6 -0.03401 -0.00417 0.00093 0.03115 7 R7 -0.00302 0.00026 0.00005 0.03233 8 R8 0.04769 0.00006 0.00009 0.04100 9 R9 -0.00093 0.00098 0.00007 0.04634 10 R10 -0.00048 -0.00063 0.00033 0.04788 11 R11 -0.21459 -0.00399 -0.00062 0.05146 12 R12 0.00365 0.00220 0.00030 0.05804 13 R13 0.00352 0.00014 -0.00035 0.06183 14 R14 -0.01740 -0.00653 0.00043 0.07808 15 R15 0.00358 0.00052 0.00002 0.08473 16 R16 0.00370 0.00059 0.00027 0.08682 17 A1 -0.08179 -0.00164 0.00056 0.09066 18 A2 -0.04164 -0.01790 0.00010 0.09653 19 A3 0.03954 0.02109 -0.00046 0.10210 20 A4 -0.05018 -0.00925 -0.00016 0.11252 21 A5 0.13994 0.00425 -0.00001 0.12364 22 A6 -0.00967 0.00152 -0.00020 0.15450 23 A7 -0.00032 -0.02231 -0.00013 0.16004 24 A8 0.01059 -0.01323 -0.00074 0.19262 25 A9 -0.01028 0.03530 0.00073 0.20104 26 A10 0.01381 -0.00940 0.00019 0.21993 27 A11 -0.01884 0.01859 -0.00048 0.24551 28 A12 0.00465 -0.00937 -0.00028 0.25653 29 A13 -0.03412 -0.00671 -0.00113 0.26672 30 A14 -0.06216 0.00031 0.00012 0.36014 31 A15 0.01068 0.00778 0.00010 0.36021 32 A16 -0.05179 -0.00316 -0.00020 0.36177 33 A17 0.01027 0.00488 0.00003 0.36205 34 A18 0.12992 -0.00336 0.00005 0.36248 35 A19 0.11348 0.00060 -0.00027 0.36297 36 A20 0.02684 0.00356 -0.00027 0.37221 37 A21 0.00767 0.01002 0.00068 0.37247 38 A22 -0.06645 -0.00356 -0.00041 0.37297 39 A23 -0.05739 0.00456 0.00021 0.37317 40 A24 -0.02947 -0.01629 0.00010 0.38078 41 A25 0.01565 0.00299 0.00016 0.40947 42 A26 0.16016 0.00549 0.00108 0.50583 43 A27 -0.01764 -0.00203 0.000001000.00000 44 A28 0.03695 0.00173 0.000001000.00000 45 A29 0.00503 -0.01327 0.000001000.00000 46 A30 -0.20698 0.00579 0.000001000.00000 47 D1 -0.27398 -0.18136 0.000001000.00000 48 D2 -0.27402 -0.17480 0.000001000.00000 49 D3 -0.14622 -0.16005 0.000001000.00000 50 D4 -0.14626 -0.15349 0.000001000.00000 51 D5 -0.13013 -0.16405 0.000001000.00000 52 D6 -0.13018 -0.15749 0.000001000.00000 53 D7 0.15355 0.24762 0.000001000.00000 54 D8 0.15056 0.24570 0.000001000.00000 55 D9 0.13743 0.23410 0.000001000.00000 56 D10 0.17266 0.26172 0.000001000.00000 57 D11 0.16967 0.25979 0.000001000.00000 58 D12 0.15655 0.24819 0.000001000.00000 59 D13 0.18651 0.25388 0.000001000.00000 60 D14 0.18352 0.25196 0.000001000.00000 61 D15 0.17039 0.24036 0.000001000.00000 62 D16 0.04289 0.00047 0.000001000.00000 63 D17 0.03700 -0.00297 0.000001000.00000 64 D18 0.04265 -0.00645 0.000001000.00000 65 D19 0.03675 -0.00988 0.000001000.00000 66 D20 0.02241 0.08117 0.000001000.00000 67 D21 0.14855 0.08913 0.000001000.00000 68 D22 0.02037 0.08828 0.000001000.00000 69 D23 0.01702 0.07776 0.000001000.00000 70 D24 0.14316 0.08572 0.000001000.00000 71 D25 0.01498 0.08487 0.000001000.00000 72 D26 0.03607 0.00270 0.000001000.00000 73 D27 -0.12325 -0.00480 0.000001000.00000 74 D28 0.04095 -0.01388 0.000001000.00000 75 D29 0.00721 0.00276 0.000001000.00000 76 D30 -0.15210 -0.00474 0.000001000.00000 77 D31 0.01210 -0.01382 0.000001000.00000 78 D32 0.02878 -0.00030 0.000001000.00000 79 D33 -0.13053 -0.00780 0.000001000.00000 80 D34 0.03367 -0.01688 0.000001000.00000 81 D35 -0.11815 -0.16174 0.000001000.00000 82 D36 0.11580 -0.15188 0.000001000.00000 83 D37 -0.11012 -0.15153 0.000001000.00000 84 D38 -0.22756 -0.17292 0.000001000.00000 85 D39 0.00639 -0.16306 0.000001000.00000 86 D40 -0.21953 -0.16271 0.000001000.00000 87 D41 -0.09988 -0.16222 0.000001000.00000 88 D42 0.13408 -0.15236 0.000001000.00000 89 D43 -0.09185 -0.15201 0.000001000.00000 RFO step: Lambda0=4.858804249D-04 Lambda=-4.97142560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06530488 RMS(Int)= 0.00264943 Iteration 2 RMS(Cart)= 0.00304686 RMS(Int)= 0.00058145 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00058145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 0.00016 0.00000 0.00048 0.00048 2.05719 R2 2.85262 0.00016 0.00000 -0.00068 -0.00064 2.85198 R3 2.08078 -0.00011 0.00000 -0.00038 -0.00038 2.08039 R4 2.07011 0.00030 0.00000 0.00048 0.00048 2.07059 R5 2.95330 -0.00057 0.00000 -0.00560 -0.00614 2.94716 R6 2.52465 0.00107 0.00000 0.00353 0.00393 2.52857 R7 2.05653 0.00001 0.00000 -0.00013 -0.00013 2.05639 R8 2.85308 0.00004 0.00000 0.00021 0.00059 2.85366 R9 2.07095 -0.00014 0.00000 0.00015 0.00015 2.07110 R10 2.08271 0.00010 0.00000 0.00022 0.00022 2.08293 R11 2.91810 -0.00086 0.00000 -0.00331 -0.00307 2.91503 R12 2.07295 -0.00068 0.00000 -0.00284 -0.00284 2.07011 R13 2.07109 0.00044 0.00000 0.00088 0.00088 2.07196 R14 2.91998 0.00025 0.00000 0.00661 0.00618 2.92616 R15 2.07193 0.00016 0.00000 0.00013 0.00013 2.07206 R16 2.07357 -0.00022 0.00000 -0.00085 -0.00085 2.07272 A1 1.87865 0.00015 0.00000 0.00055 0.00125 1.87990 A2 1.93623 0.00009 0.00000 0.00902 0.00955 1.94578 A3 1.99028 -0.00027 0.00000 -0.01166 -0.01382 1.97647 A4 1.83363 0.00018 0.00000 0.00826 0.00798 1.84161 A5 1.88458 0.00005 0.00000 0.00363 0.00387 1.88845 A6 1.93211 -0.00015 0.00000 -0.00798 -0.00699 1.92511 A7 2.06762 0.00020 0.00000 0.01037 0.01075 2.07837 A8 2.11284 0.00005 0.00000 0.00376 0.00417 2.11701 A9 2.10188 -0.00025 0.00000 -0.01445 -0.01525 2.08663 A10 2.11444 -0.00010 0.00000 0.00164 0.00173 2.11617 A11 2.08177 0.00008 0.00000 -0.00137 -0.00211 2.07966 A12 2.08473 0.00003 0.00000 0.00197 0.00205 2.08679 A13 1.94865 -0.00005 0.00000 -0.00636 -0.00608 1.94257 A14 1.92527 -0.00002 0.00000 0.00430 0.00414 1.92942 A15 1.89381 0.00014 0.00000 0.00642 0.00578 1.89959 A16 1.85465 0.00004 0.00000 0.00063 0.00066 1.85531 A17 1.93997 -0.00055 0.00000 -0.01926 -0.01898 1.92100 A18 1.90106 0.00044 0.00000 0.01474 0.01472 1.91578 A19 1.91862 -0.00045 0.00000 -0.01260 -0.01184 1.90677 A20 1.89015 -0.00027 0.00000 0.00266 0.00345 1.89359 A21 1.98542 0.00075 0.00000 0.00541 0.00233 1.98775 A22 1.85223 0.00014 0.00000 -0.00040 -0.00075 1.85148 A23 1.90213 -0.00027 0.00000 -0.01386 -0.01290 1.88922 A24 1.91059 0.00007 0.00000 0.01876 0.01948 1.93007 A25 1.95652 -0.00034 0.00000 0.01082 0.00880 1.96532 A26 1.87507 0.00012 0.00000 -0.00394 -0.00332 1.87175 A27 1.93735 -0.00021 0.00000 -0.00750 -0.00702 1.93033 A28 1.90786 0.00014 0.00000 -0.00124 -0.00083 1.90703 A29 1.91620 0.00056 0.00000 0.00952 0.01032 1.92653 A30 1.86809 -0.00028 0.00000 -0.00889 -0.00924 1.85885 D1 1.66370 -0.00035 0.00000 0.05841 0.05856 1.72226 D2 -1.43427 -0.00051 0.00000 0.06660 0.06645 -1.36782 D3 -0.33347 -0.00070 0.00000 0.04354 0.04322 -0.29024 D4 2.85175 -0.00086 0.00000 0.05173 0.05112 2.90286 D5 -2.52921 -0.00035 0.00000 0.05612 0.05575 -2.47346 D6 0.65600 -0.00052 0.00000 0.06431 0.06365 0.71965 D7 1.82636 0.00005 0.00000 -0.16080 -0.16097 1.66539 D8 -2.44038 -0.00018 0.00000 -0.16658 -0.16632 -2.60670 D9 -0.31207 0.00022 0.00000 -0.13708 -0.13711 -0.44917 D10 -2.36990 0.00011 0.00000 -0.16487 -0.16533 -2.53523 D11 -0.35345 -0.00012 0.00000 -0.17066 -0.17068 -0.52413 D12 1.77486 0.00027 0.00000 -0.14116 -0.14147 1.63339 D13 -0.37155 0.00027 0.00000 -0.15719 -0.15736 -0.52892 D14 1.64489 0.00004 0.00000 -0.16298 -0.16271 1.48218 D15 -2.50998 0.00043 0.00000 -0.13348 -0.13350 -2.64348 D16 0.01965 -0.00015 0.00000 -0.00869 -0.00885 0.01080 D17 3.08890 0.00000 0.00000 0.02740 0.02705 3.11595 D18 3.11648 0.00002 0.00000 -0.01694 -0.01677 3.09971 D19 -0.09745 0.00017 0.00000 0.01915 0.01912 -0.07833 D20 -2.88760 0.00044 0.00000 -0.00600 -0.00584 -2.89343 D21 1.33755 0.00043 0.00000 -0.00556 -0.00549 1.33206 D22 -0.74366 -0.00018 0.00000 -0.03000 -0.02965 -0.77331 D23 0.18291 0.00058 0.00000 0.02946 0.02943 0.21234 D24 -1.87514 0.00057 0.00000 0.02990 0.02978 -1.84536 D25 2.32684 -0.00004 0.00000 0.00546 0.00561 2.33246 D26 1.01633 -0.00009 0.00000 -0.05036 -0.05072 0.96562 D27 -1.07996 -0.00014 0.00000 -0.05274 -0.05279 -1.13275 D28 -3.11689 0.00024 0.00000 -0.03566 -0.03607 3.13023 D29 -3.11768 -0.00041 0.00000 -0.06653 -0.06666 3.09885 D30 1.06922 -0.00046 0.00000 -0.06891 -0.06874 1.00048 D31 -0.96771 -0.00008 0.00000 -0.05183 -0.05201 -1.01973 D32 -1.08002 -0.00041 0.00000 -0.06797 -0.06811 -1.14813 D33 3.10688 -0.00046 0.00000 -0.07036 -0.07019 3.03669 D34 1.06995 -0.00008 0.00000 -0.05327 -0.05347 1.01648 D35 -0.48990 -0.00013 0.00000 0.12776 0.12773 -0.36216 D36 1.58719 -0.00010 0.00000 0.12881 0.12856 1.71575 D37 -2.65173 -0.00002 0.00000 0.12283 0.12286 -2.52887 D38 -2.63737 0.00014 0.00000 0.15070 0.15089 -2.48648 D39 -0.56028 0.00017 0.00000 0.15174 0.15173 -0.40856 D40 1.48398 0.00025 0.00000 0.14577 0.14602 1.63000 D41 1.62706 0.00009 0.00000 0.14855 0.14840 1.77546 D42 -2.57904 0.00012 0.00000 0.14960 0.14923 -2.42981 D43 -0.53478 0.00020 0.00000 0.14362 0.14353 -0.39125 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.292195 0.001800 NO RMS Displacement 0.065277 0.001200 NO Predicted change in Energy= 6.917989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.247169 1.198451 1.516192 2 6 0 -0.373717 1.412779 -0.635197 3 6 0 0.004875 0.647351 0.609182 4 1 0 0.520491 1.476570 -1.274180 5 1 0 -0.642337 2.449279 -0.402626 6 6 0 0.094187 -0.686886 0.561778 7 1 0 0.402362 -1.263276 1.431821 8 6 0 -0.285750 -1.404895 -0.711209 9 1 0 -0.407905 -2.480559 -0.540334 10 1 0 0.509924 -1.300047 -1.466751 11 6 0 -1.510932 0.730127 -1.455556 12 1 0 -2.473712 1.170165 -1.173689 13 1 0 -1.366528 0.969129 -2.515837 14 6 0 -1.599455 -0.802071 -1.250000 15 1 0 -2.383743 -1.023970 -0.516558 16 1 0 -1.896624 -1.296136 -2.183078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.249425 0.000000 3 C 1.088616 1.509202 0.000000 4 H 2.817487 1.100897 2.121442 0.000000 5 H 2.457164 1.095709 2.165544 1.748696 0.000000 6 C 2.118680 2.461762 1.338063 2.869324 3.362748 7 H 2.468056 3.469313 2.117836 3.852681 4.270791 8 C 3.467381 2.820071 2.457562 3.044635 3.882916 9 H 4.265388 3.894643 3.357916 4.130293 4.937330 10 H 3.899933 2.971822 2.890836 2.783307 4.064174 11 C 3.484471 1.559571 2.562746 2.171809 2.195132 12 H 3.826154 2.181471 3.097637 3.011517 2.363177 13 H 4.349007 2.172396 3.427831 2.315178 2.679730 14 C 3.881227 2.604990 2.851535 3.112388 3.493621 15 H 3.999116 3.161016 3.125076 3.906567 3.887021 16 H 4.950092 3.471800 3.897378 3.788989 4.332594 6 7 8 9 10 6 C 0.000000 7 H 1.088197 0.000000 8 C 1.510094 2.255245 0.000000 9 H 2.164257 2.455139 1.095980 0.000000 10 H 2.159568 2.900800 1.102241 1.759053 0.000000 11 C 2.941763 3.996411 2.571662 3.516078 2.864540 12 H 3.613113 4.580624 3.410572 4.242226 3.884574 13 H 3.787847 4.867916 3.171870 4.089244 3.125830 14 C 2.482786 3.378187 1.542567 2.177324 2.178174 15 H 2.723338 3.408201 2.141160 2.454822 3.058168 16 H 3.445104 4.284147 2.184752 2.513513 2.510899 11 12 13 14 15 11 C 0.000000 12 H 1.095458 0.000000 13 H 1.096435 1.751466 0.000000 14 C 1.548457 2.158671 2.189463 0.000000 15 H 2.172641 2.292191 3.000714 1.096487 0.000000 16 H 2.187187 2.726634 2.350140 1.096834 1.757454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.013565 -2.469034 -0.597906 2 6 0 -1.193357 -0.787122 0.282108 3 6 0 0.067206 -1.451169 -0.215600 4 1 0 -1.208165 -0.876440 1.379276 5 1 0 -2.088826 -1.313323 -0.066928 6 6 0 1.234571 -0.803606 -0.124304 7 1 0 2.165530 -1.271099 -0.438848 8 6 0 1.249055 0.619119 0.381689 9 1 0 2.208307 1.106276 0.172678 10 1 0 1.122639 0.641688 1.476424 11 6 0 -1.277708 0.726378 -0.084587 12 1 0 -1.858311 0.842890 -1.006190 13 1 0 -1.844632 1.243007 0.698906 14 6 0 0.101435 1.399133 -0.292152 15 1 0 0.324529 1.443526 -1.364785 16 1 0 0.078153 2.436119 0.064446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6340648 4.5518006 2.5945541 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1469410970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.15D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 -0.000324 0.000069 0.030424 Ang= -3.49 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639133407 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000031997 -0.000136109 -0.000140875 2 6 -0.000379148 -0.000601131 -0.000845934 3 6 0.000655052 -0.001162954 -0.000210040 4 1 -0.000013089 0.000530725 -0.000264531 5 1 -0.000560815 -0.000248140 0.000374585 6 6 0.000481517 0.001322480 -0.000010157 7 1 -0.000067806 -0.000081946 0.000010992 8 6 -0.000602534 -0.000879237 0.001110111 9 1 0.000277386 -0.000087577 0.000226262 10 1 -0.000248131 0.000022147 0.000126946 11 6 -0.000725374 0.000502537 0.001262388 12 1 -0.000033966 0.001083462 -0.000122740 13 1 0.000364478 -0.000559004 -0.000061096 14 6 0.000392475 0.000126697 -0.001018759 15 1 0.000047784 -0.000021975 -0.000133370 16 1 0.000380173 0.000190025 -0.000303783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322480 RMS 0.000540866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938533 RMS 0.000291168 Search for a saddle point. Step number 98 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 49 51 65 67 68 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00033 0.00399 0.01037 0.01403 0.02044 Eigenvalues --- 0.03140 0.03231 0.04109 0.04634 0.04797 Eigenvalues --- 0.05214 0.05860 0.06133 0.07818 0.08518 Eigenvalues --- 0.08743 0.09140 0.09558 0.10184 0.11237 Eigenvalues --- 0.12328 0.15488 0.15993 0.19290 0.20258 Eigenvalues --- 0.22002 0.24531 0.25558 0.26658 0.36014 Eigenvalues --- 0.36021 0.36177 0.36205 0.36248 0.36297 Eigenvalues --- 0.37221 0.37247 0.37298 0.37316 0.37932 Eigenvalues --- 0.40915 0.505981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D11 D12 D7 D8 1 0.24119 0.24052 0.23854 0.23477 0.23410 D13 D14 D9 D15 D38 1 0.23393 0.23327 0.23212 0.23128 -0.20246 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00275 0.00105 0.00036 -0.00033 2 R2 0.06221 0.00084 -0.00084 0.00399 3 R3 0.00017 -0.00096 -0.00062 0.01037 4 R4 -0.00032 0.00100 -0.00047 0.01403 5 R5 -0.21332 0.01164 -0.00019 0.02044 6 R6 -0.03720 0.00008 0.00038 0.03140 7 R7 -0.00283 0.00037 0.00003 0.03231 8 R8 0.05294 -0.00177 0.00085 0.04109 9 R9 -0.00027 0.00063 0.00002 0.04634 10 R10 0.00041 0.00073 -0.00024 0.04797 11 R11 -0.23640 -0.00686 0.00069 0.05214 12 R12 0.00454 -0.00032 -0.00007 0.05860 13 R13 0.00472 0.00011 0.00076 0.06133 14 R14 -0.01946 -0.01054 0.00025 0.07818 15 R15 0.00473 0.00097 -0.00002 0.08518 16 R16 0.00479 0.00056 0.00029 0.08743 17 A1 -0.09153 -0.00762 0.00021 0.09140 18 A2 -0.04338 -0.01363 -0.00012 0.09558 19 A3 0.04470 0.02295 0.00027 0.10184 20 A4 -0.05492 -0.00812 -0.00002 0.11237 21 A5 0.15593 0.00262 -0.00032 0.12328 22 A6 -0.01287 0.00178 0.00024 0.15488 23 A7 0.00065 -0.01887 -0.00001 0.15993 24 A8 0.01257 -0.01036 0.00050 0.19290 25 A9 -0.01342 0.02838 -0.00074 0.20258 26 A10 0.01556 -0.01091 0.00010 0.22002 27 A11 -0.02007 0.01571 -0.00111 0.24531 28 A12 0.00443 -0.00497 0.00014 0.25558 29 A13 -0.03762 -0.00708 0.00035 0.26658 30 A14 -0.07110 0.00787 -0.00017 0.36014 31 A15 0.01381 -0.00304 -0.00007 0.36021 32 A16 -0.05691 -0.00218 0.00016 0.36177 33 A17 0.00715 -0.00030 -0.00020 0.36205 34 A18 0.14676 0.00498 0.00014 0.36248 35 A19 0.12438 0.00353 0.00014 0.36297 36 A20 0.02807 0.00204 0.00036 0.37221 37 A21 0.01334 0.01396 0.00025 0.37247 38 A22 -0.07334 -0.00309 0.00019 0.37298 39 A23 -0.06645 -0.00728 -0.00017 0.37316 40 A24 -0.03038 -0.01022 0.00040 0.37932 41 A25 0.02066 -0.00407 -0.00005 0.40915 42 A26 0.16358 0.00300 -0.00096 0.50598 43 A27 -0.00602 0.00555 0.000001000.00000 44 A28 0.02204 0.00282 0.000001000.00000 45 A29 -0.00466 -0.00781 0.000001000.00000 46 A30 -0.20346 0.00115 0.000001000.00000 47 D1 -0.28237 -0.15966 0.000001000.00000 48 D2 -0.27833 -0.14089 0.000001000.00000 49 D3 -0.13926 -0.13808 0.000001000.00000 50 D4 -0.13522 -0.11931 0.000001000.00000 51 D5 -0.12223 -0.14751 0.000001000.00000 52 D6 -0.11819 -0.12874 0.000001000.00000 53 D7 0.13726 0.23477 0.000001000.00000 54 D8 0.13197 0.23410 0.000001000.00000 55 D9 0.12304 0.23212 0.000001000.00000 56 D10 0.15593 0.24119 0.000001000.00000 57 D11 0.15064 0.24052 0.000001000.00000 58 D12 0.14171 0.23854 0.000001000.00000 59 D13 0.17102 0.23393 0.000001000.00000 60 D14 0.16573 0.23327 0.000001000.00000 61 D15 0.15680 0.23128 0.000001000.00000 62 D16 0.03902 0.00179 0.000001000.00000 63 D17 0.03679 -0.00370 0.000001000.00000 64 D18 0.03450 -0.01762 0.000001000.00000 65 D19 0.03227 -0.02311 0.000001000.00000 66 D20 0.02785 0.07052 0.000001000.00000 67 D21 0.16788 0.07267 0.000001000.00000 68 D22 0.02194 0.06360 0.000001000.00000 69 D23 0.02591 0.06499 0.000001000.00000 70 D24 0.16594 0.06714 0.000001000.00000 71 D25 0.02000 0.05807 0.000001000.00000 72 D26 0.03488 0.05221 0.000001000.00000 73 D27 -0.11327 0.04918 0.000001000.00000 74 D28 0.03941 0.04319 0.000001000.00000 75 D29 0.00173 0.04128 0.000001000.00000 76 D30 -0.14642 0.03825 0.000001000.00000 77 D31 0.00626 0.03226 0.000001000.00000 78 D32 0.02325 0.04138 0.000001000.00000 79 D33 -0.12491 0.03835 0.000001000.00000 80 D34 0.02777 0.03237 0.000001000.00000 81 D35 -0.10689 -0.19398 0.000001000.00000 82 D36 0.12600 -0.19090 0.000001000.00000 83 D37 -0.11062 -0.19236 0.000001000.00000 84 D38 -0.22654 -0.20246 0.000001000.00000 85 D39 0.00635 -0.19938 0.000001000.00000 86 D40 -0.23027 -0.20084 0.000001000.00000 87 D41 -0.08354 -0.18895 0.000001000.00000 88 D42 0.14935 -0.18587 0.000001000.00000 89 D43 -0.08726 -0.18733 0.000001000.00000 RFO step: Lambda0=2.342203280D-04 Lambda=-2.75975592D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06849108 RMS(Int)= 0.00260016 Iteration 2 RMS(Cart)= 0.00319442 RMS(Int)= 0.00075723 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00075723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 -0.00018 0.00000 -0.00092 -0.00092 2.05627 R2 2.85198 0.00038 0.00000 -0.00033 -0.00007 2.85191 R3 2.08039 0.00017 0.00000 0.00103 0.00103 2.08143 R4 2.07059 -0.00002 0.00000 -0.00023 -0.00023 2.07036 R5 2.94716 -0.00088 0.00000 -0.01267 -0.01321 2.93395 R6 2.52857 -0.00094 0.00000 -0.00349 -0.00288 2.52569 R7 2.05639 0.00003 0.00000 -0.00008 -0.00008 2.05631 R8 2.85366 -0.00006 0.00000 -0.00035 0.00001 2.85367 R9 2.07110 0.00009 0.00000 -0.00013 -0.00013 2.07098 R10 2.08293 -0.00026 0.00000 -0.00089 -0.00089 2.08205 R11 2.91503 0.00051 0.00000 0.00654 0.00660 2.92163 R12 2.07011 0.00043 0.00000 0.00126 0.00126 2.07137 R13 2.07196 -0.00002 0.00000 -0.00001 -0.00001 2.07195 R14 2.92616 0.00024 0.00000 0.01024 0.00959 2.93575 R15 2.07206 -0.00012 0.00000 -0.00071 -0.00071 2.07135 R16 2.07272 0.00007 0.00000 -0.00037 -0.00037 2.07235 A1 1.87990 -0.00008 0.00000 0.01117 0.01199 1.89189 A2 1.94578 -0.00002 0.00000 0.00024 0.00086 1.94663 A3 1.97647 0.00038 0.00000 -0.01089 -0.01344 1.96303 A4 1.84161 0.00012 0.00000 0.00489 0.00455 1.84616 A5 1.88845 -0.00008 0.00000 0.00260 0.00298 1.89142 A6 1.92511 -0.00034 0.00000 -0.00624 -0.00520 1.91992 A7 2.07837 -0.00010 0.00000 0.00750 0.00785 2.08622 A8 2.11701 -0.00024 0.00000 0.00243 0.00279 2.11979 A9 2.08663 0.00034 0.00000 -0.00906 -0.00991 2.07671 A10 2.11617 0.00015 0.00000 0.00464 0.00500 2.12117 A11 2.07966 -0.00015 0.00000 -0.00417 -0.00496 2.07470 A12 2.08679 -0.00001 0.00000 -0.00012 0.00025 2.08703 A13 1.94257 -0.00002 0.00000 0.00282 0.00328 1.94585 A14 1.92942 -0.00023 0.00000 -0.01035 -0.01028 1.91914 A15 1.89959 0.00015 0.00000 0.01419 0.01321 1.91279 A16 1.85531 0.00001 0.00000 -0.00098 -0.00111 1.85419 A17 1.92100 0.00041 0.00000 0.00172 0.00212 1.92311 A18 1.91578 -0.00032 0.00000 -0.00809 -0.00799 1.90778 A19 1.90677 -0.00012 0.00000 -0.00703 -0.00606 1.90072 A20 1.89359 -0.00001 0.00000 -0.00334 -0.00201 1.89158 A21 1.98775 -0.00037 0.00000 -0.00138 -0.00515 1.98261 A22 1.85148 -0.00003 0.00000 0.00113 0.00053 1.85201 A23 1.88922 0.00062 0.00000 0.01200 0.01318 1.90240 A24 1.93007 -0.00007 0.00000 -0.00129 -0.00026 1.92981 A25 1.96532 0.00031 0.00000 0.01214 0.00913 1.97445 A26 1.87175 -0.00024 0.00000 0.00050 0.00151 1.87326 A27 1.93033 0.00003 0.00000 -0.01179 -0.01099 1.91935 A28 1.90703 -0.00022 0.00000 -0.00163 -0.00108 1.90595 A29 1.92653 -0.00007 0.00000 -0.00047 0.00075 1.92728 A30 1.85885 0.00017 0.00000 0.00077 0.00030 1.85915 D1 1.72226 -0.00001 0.00000 0.06878 0.06904 1.79131 D2 -1.36782 -0.00017 0.00000 0.04971 0.04956 -1.31826 D3 -0.29024 -0.00009 0.00000 0.05622 0.05595 -0.23429 D4 2.90286 -0.00025 0.00000 0.03715 0.03646 2.93933 D5 -2.47346 0.00007 0.00000 0.07292 0.07253 -2.40092 D6 0.71965 -0.00009 0.00000 0.05385 0.05305 0.77270 D7 1.66539 0.00050 0.00000 -0.13548 -0.13572 1.52967 D8 -2.60670 0.00039 0.00000 -0.13971 -0.13938 -2.74608 D9 -0.44917 0.00003 0.00000 -0.14485 -0.14476 -0.59394 D10 -2.53523 0.00058 0.00000 -0.12647 -0.12706 -2.66228 D11 -0.52413 0.00048 0.00000 -0.13069 -0.13072 -0.65485 D12 1.63339 0.00012 0.00000 -0.13583 -0.13610 1.49729 D13 -0.52892 0.00050 0.00000 -0.12252 -0.12275 -0.65166 D14 1.48218 0.00039 0.00000 -0.12674 -0.12641 1.35577 D15 -2.64348 0.00003 0.00000 -0.13188 -0.13179 -2.77528 D16 0.01080 0.00008 0.00000 -0.00099 -0.00108 0.00972 D17 3.11595 -0.00001 0.00000 0.01020 0.00992 3.12587 D18 3.09971 0.00024 0.00000 0.01865 0.01894 3.11865 D19 -0.07833 0.00016 0.00000 0.02985 0.02994 -0.04839 D20 -2.89343 -0.00011 0.00000 -0.03435 -0.03411 -2.92755 D21 1.33206 0.00005 0.00000 -0.02828 -0.02824 1.30382 D22 -0.77331 0.00049 0.00000 -0.02095 -0.02035 -0.79367 D23 0.21234 -0.00019 0.00000 -0.02324 -0.02323 0.18911 D24 -1.84536 -0.00003 0.00000 -0.01717 -0.01735 -1.86271 D25 2.33246 0.00041 0.00000 -0.00984 -0.00947 2.32299 D26 0.96562 -0.00057 0.00000 -0.07783 -0.07845 0.88717 D27 -1.13275 -0.00033 0.00000 -0.08344 -0.08367 -1.21642 D28 3.13023 -0.00041 0.00000 -0.07844 -0.07913 3.05109 D29 3.09885 -0.00025 0.00000 -0.06407 -0.06429 3.03456 D30 1.00048 0.00000 0.00000 -0.06968 -0.06951 0.93097 D31 -1.01973 -0.00008 0.00000 -0.06468 -0.06497 -1.08470 D32 -1.14813 -0.00019 0.00000 -0.06903 -0.06910 -1.21723 D33 3.03669 0.00005 0.00000 -0.07464 -0.07432 2.96236 D34 1.01648 -0.00003 0.00000 -0.06964 -0.06978 0.94669 D35 -0.36216 0.00049 0.00000 0.15504 0.15482 -0.20735 D36 1.71575 0.00024 0.00000 0.16222 0.16179 1.87755 D37 -2.52887 0.00027 0.00000 0.16192 0.16195 -2.36692 D38 -2.48648 0.00043 0.00000 0.15625 0.15646 -2.33002 D39 -0.40856 0.00018 0.00000 0.16343 0.16343 -0.24513 D40 1.63000 0.00021 0.00000 0.16313 0.16359 1.79359 D41 1.77546 0.00015 0.00000 0.14867 0.14828 1.92374 D42 -2.42981 -0.00010 0.00000 0.15586 0.15525 -2.27456 D43 -0.39125 -0.00007 0.00000 0.15555 0.15541 -0.23584 Item Value Threshold Converged? Maximum Force 0.000939 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.290360 0.001800 NO RMS Displacement 0.068526 0.001200 NO Predicted change in Energy= 3.338581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.244141 1.225094 1.503428 2 6 0 -0.348807 1.395501 -0.664482 3 6 0 0.011157 0.659992 0.603203 4 1 0 0.526837 1.385838 -1.332565 5 1 0 -0.562989 2.452084 -0.469377 6 6 0 0.072102 -0.674996 0.582417 7 1 0 0.348057 -1.245938 1.466697 8 6 0 -0.283356 -1.401367 -0.692899 9 1 0 -0.403437 -2.477200 -0.522047 10 1 0 0.532127 -1.294999 -1.426093 11 6 0 -1.541846 0.740990 -1.411994 12 1 0 -2.477433 1.156358 -1.020037 13 1 0 -1.494709 1.038893 -2.466122 14 6 0 -1.582550 -0.806680 -1.283450 15 1 0 -2.404575 -1.091575 -0.616688 16 1 0 -1.796411 -1.265986 -2.256033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.253988 0.000000 3 C 1.088130 1.509163 0.000000 4 H 2.854578 1.101444 2.130722 0.000000 5 H 2.459456 1.095586 2.166025 1.752055 0.000000 6 C 2.118537 2.453341 1.336540 2.849732 3.359797 7 H 2.473488 3.464786 2.119361 3.846306 4.272441 8 C 3.464159 2.797778 2.452716 2.972220 3.870044 9 H 4.269530 3.875705 3.358578 4.055294 4.932147 10 H 3.875035 2.931703 2.865561 2.682472 4.019355 11 C 3.453084 1.552579 2.545466 2.168313 2.185070 12 H 3.712084 2.171327 3.012369 3.029187 2.376389 13 H 4.337695 2.164756 3.439761 2.343495 2.617671 14 C 3.902767 2.599008 2.872366 3.042870 3.510237 15 H 4.108228 3.227075 3.223644 3.904258 3.996330 16 H 4.950038 3.422295 3.892547 3.644508 4.305521 6 7 8 9 10 6 C 0.000000 7 H 1.088153 0.000000 8 C 1.510098 2.255370 0.000000 9 H 2.166545 2.456797 1.095914 0.000000 10 H 2.151776 2.899055 1.101771 1.757891 0.000000 11 C 2.930447 3.975736 2.586617 3.527708 2.906340 12 H 3.524464 4.465229 3.385698 4.213336 3.902753 13 H 3.832219 4.907474 3.250625 4.163317 3.261407 14 C 2.497333 3.388731 1.546062 2.181898 2.175008 15 H 2.783042 3.455619 2.145076 2.435871 3.052988 16 H 3.449263 4.296262 2.179691 2.532612 2.472192 11 12 13 14 15 11 C 0.000000 12 H 1.096123 0.000000 13 H 1.096428 1.752343 0.000000 14 C 1.553532 2.173413 2.193757 0.000000 15 H 2.176030 2.284995 2.964314 1.096112 0.000000 16 H 2.192067 2.803432 2.334015 1.096639 1.757196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.171948 -2.463423 -0.594578 2 6 0 -1.119805 -0.857522 0.318067 3 6 0 0.166387 -1.446364 -0.207812 4 1 0 -1.087835 -0.879823 1.418821 5 1 0 -1.986149 -1.464491 0.032859 6 6 0 1.283740 -0.715053 -0.152630 7 1 0 2.237715 -1.106263 -0.500427 8 6 0 1.205396 0.697361 0.375903 9 1 0 2.126544 1.254486 0.170662 10 1 0 1.091650 0.683094 1.471694 11 6 0 -1.328701 0.612497 -0.135704 12 1 0 -1.837344 0.615552 -1.106661 13 1 0 -2.014730 1.097588 0.568714 14 6 0 -0.007084 1.420378 -0.254532 15 1 0 0.223268 1.580987 -1.314062 16 1 0 -0.124667 2.414514 0.193223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6393633 4.5494063 2.6018708 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2334002160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "diels_alder_TS_qst2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999321 -0.000335 -0.000503 -0.036847 Ang= -4.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639093645 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002451 0.000135159 -0.000010729 2 6 0.000243798 0.000533049 0.000393423 3 6 0.000363770 0.000278756 -0.000338141 4 1 -0.000057695 0.000386077 0.000068622 5 1 -0.000139820 0.000058037 0.000237566 6 6 0.000078179 -0.001037912 -0.000253185 7 1 0.000074675 0.000042975 0.000072150 8 6 -0.000179780 0.000568752 0.000557481 9 1 -0.000188666 0.000103300 0.000072817 10 1 0.000075454 -0.000196048 0.000002710 11 6 -0.000086559 -0.000328962 -0.000089695 12 1 0.000212985 -0.000072917 0.000106435 13 1 -0.000082263 -0.000371396 -0.000192907 14 6 -0.000231480 -0.000020528 -0.000350784 15 1 -0.000156078 -0.000045313 -0.000225455 16 1 0.000071028 -0.000033030 -0.000050309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037912 RMS 0.000275023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732203 RMS 0.000182311 Search for a saddle point. Step number 99 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 51 65 68 69 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00408 0.01032 0.01400 0.02046 Eigenvalues --- 0.03156 0.03228 0.04131 0.04639 0.04792 Eigenvalues --- 0.05208 0.05898 0.06114 0.07849 0.08509 Eigenvalues --- 0.08747 0.09193 0.09490 0.10211 0.11257 Eigenvalues --- 0.12273 0.15498 0.16006 0.19308 0.20407 Eigenvalues --- 0.21985 0.24484 0.25445 0.26653 0.36014 Eigenvalues --- 0.36021 0.36176 0.36205 0.36248 0.36297 Eigenvalues --- 0.37220 0.37248 0.37298 0.37315 0.37813 Eigenvalues --- 0.40880 0.506071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D40 D38 D10 D7 1 0.23118 0.23048 0.22710 -0.22662 -0.22516 D11 D8 D42 D13 D43 1 -0.22442 -0.22296 0.21901 -0.21851 0.21831 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00269 -0.00046 -0.00018 0.00001 2 R2 0.06598 -0.00050 0.00066 0.00408 3 R3 0.00101 0.00043 -0.00023 0.01032 4 R4 0.00021 -0.00024 -0.00016 0.01400 5 R5 -0.23479 -0.01081 -0.00018 0.02046 6 R6 -0.04077 0.00229 0.00034 0.03156 7 R7 -0.00268 -0.00007 -0.00021 0.03228 8 R8 0.05879 0.00046 0.00005 0.04131 9 R9 0.00028 -0.00055 -0.00011 0.04639 10 R10 0.00109 -0.00051 0.00004 0.04792 11 R11 -0.25647 0.00585 0.00030 0.05208 12 R12 0.00569 -0.00033 0.00008 0.05898 13 R13 0.00576 0.00017 0.00017 0.06114 14 R14 -0.02087 0.00982 0.00020 0.07849 15 R15 0.00569 -0.00067 -0.00031 0.08509 16 R16 0.00580 -0.00042 -0.00014 0.08747 17 A1 -0.10017 0.01214 -0.00009 0.09193 18 A2 -0.04544 0.01124 -0.00008 0.09490 19 A3 0.04899 -0.02873 -0.00001 0.10211 20 A4 -0.05921 0.00611 -0.00008 0.11257 21 A5 0.17093 0.00181 -0.00006 0.12273 22 A6 -0.01608 -0.00035 -0.00020 0.15498 23 A7 0.00196 0.01363 0.00015 0.16006 24 A8 0.01508 0.00843 -0.00080 0.19308 25 A9 -0.01720 -0.02128 0.00020 0.20407 26 A10 0.01738 0.00733 -0.00001 0.21985 27 A11 -0.02150 -0.01148 0.00061 0.24484 28 A12 0.00412 0.00450 -0.00012 0.25445 29 A13 -0.04054 0.00421 0.00026 0.26653 30 A14 -0.08005 -0.00859 0.00001 0.36014 31 A15 0.01842 0.01203 0.00007 0.36021 32 A16 -0.06293 -0.00017 -0.00011 0.36176 33 A17 0.00593 -0.00526 0.00002 0.36205 34 A18 0.16126 -0.00292 0.00005 0.36248 35 A19 0.13488 -0.00971 -0.00012 0.36297 36 A20 0.02814 0.00668 -0.00004 0.37220 37 A21 0.01825 -0.01386 -0.00017 0.37248 38 A22 -0.07921 0.00318 0.00001 0.37298 39 A23 -0.07350 0.00307 0.00009 0.37315 40 A24 -0.03230 0.01146 0.00007 0.37813 41 A25 0.02544 0.00225 -0.00004 0.40880 42 A26 0.16756 0.00324 0.00079 0.50607 43 A27 0.00398 -0.00990 0.000001000.00000 44 A28 0.00886 -0.00213 0.000001000.00000 45 A29 -0.01395 0.01043 0.000001000.00000 46 A30 -0.20130 -0.00451 0.000001000.00000 47 D1 -0.28817 0.12485 0.000001000.00000 48 D2 -0.28286 0.09747 0.000001000.00000 49 D3 -0.13042 0.10380 0.000001000.00000 50 D4 -0.12512 0.07642 0.000001000.00000 51 D5 -0.11141 0.11739 0.000001000.00000 52 D6 -0.10610 0.09001 0.000001000.00000 53 D7 0.11926 -0.22516 0.000001000.00000 54 D8 0.11173 -0.22296 0.000001000.00000 55 D9 0.10347 -0.21274 0.000001000.00000 56 D10 0.13874 -0.22662 0.000001000.00000 57 D11 0.13121 -0.22442 0.000001000.00000 58 D12 0.12294 -0.21420 0.000001000.00000 59 D13 0.15495 -0.21851 0.000001000.00000 60 D14 0.14742 -0.21631 0.000001000.00000 61 D15 0.13915 -0.20609 0.000001000.00000 62 D16 0.03639 -0.00742 0.000001000.00000 63 D17 0.03631 0.00868 0.000001000.00000 64 D18 0.03072 0.02059 0.000001000.00000 65 D19 0.03064 0.03669 0.000001000.00000 66 D20 0.02966 -0.04856 0.000001000.00000 67 D21 0.18324 -0.04549 0.000001000.00000 68 D22 0.02274 -0.04409 0.000001000.00000 69 D23 0.02979 -0.03272 0.000001000.00000 70 D24 0.18336 -0.02966 0.000001000.00000 71 D25 0.02287 -0.02826 0.000001000.00000 72 D26 0.02867 -0.08832 0.000001000.00000 73 D27 -0.11193 -0.08926 0.000001000.00000 74 D28 0.03192 -0.08058 0.000001000.00000 75 D29 -0.00594 -0.07847 0.000001000.00000 76 D30 -0.14654 -0.07941 0.000001000.00000 77 D31 -0.00269 -0.07072 0.000001000.00000 78 D32 0.01554 -0.08340 0.000001000.00000 79 D33 -0.12507 -0.08433 0.000001000.00000 80 D34 0.01879 -0.07565 0.000001000.00000 81 D35 -0.08674 0.20754 0.000001000.00000 82 D36 0.14718 0.21162 0.000001000.00000 83 D37 -0.09997 0.21092 0.000001000.00000 84 D38 -0.21870 0.22710 0.000001000.00000 85 D39 0.01523 0.23118 0.000001000.00000 86 D40 -0.23192 0.23048 0.000001000.00000 87 D41 -0.06117 0.21493 0.000001000.00000 88 D42 0.17275 0.21901 0.000001000.00000 89 D43 -0.07440 0.21831 0.000001000.00000 RFO step: Lambda0=1.876594579D-04 Lambda=-1.28047537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09326895 RMS(Int)= 0.01510957 Iteration 2 RMS(Cart)= 0.01401259 RMS(Int)= 0.00159936 Iteration 3 RMS(Cart)= 0.00017331 RMS(Int)= 0.00159010 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00159010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05627 0.00006 0.00000 -0.00011 -0.00011 2.05615 R2 2.85191 -0.00003 0.00000 -0.00094 -0.00049 2.85142 R3 2.08143 -0.00008 0.00000 0.00030 0.00030 2.08173 R4 2.07036 0.00012 0.00000 0.00028 0.00028 2.07064 R5 2.93395 0.00067 0.00000 -0.00841 -0.00958 2.92437 R6 2.52569 0.00073 0.00000 0.00288 0.00411 2.52980 R7 2.05631 0.00005 0.00000 0.00017 0.00017 2.05648 R8 2.85367 -0.00026 0.00000 -0.00199 -0.00128 2.85239 R9 2.07098 -0.00007 0.00000 -0.00041 -0.00041 2.07057 R10 2.08205 0.00003 0.00000 -0.00015 -0.00015 2.08189 R11 2.92163 0.00008 0.00000 0.00575 0.00596 2.92759 R12 2.07137 -0.00017 0.00000 -0.00087 -0.00087 2.07051 R13 2.07195 0.00008 0.00000 0.00021 0.00021 2.07216 R14 2.93575 -0.00013 0.00000 0.00969 0.00847 2.94422 R15 2.07135 0.00000 0.00000 -0.00064 -0.00064 2.07071 R16 2.07235 0.00004 0.00000 -0.00048 -0.00048 2.07187 A1 1.89189 0.00002 0.00000 0.01395 0.01551 1.90740 A2 1.94663 0.00007 0.00000 0.00726 0.00846 1.95509 A3 1.96303 -0.00022 0.00000 -0.02692 -0.03193 1.93110 A4 1.84616 -0.00009 0.00000 0.00538 0.00464 1.85080 A5 1.89142 0.00001 0.00000 0.00569 0.00621 1.89764 A6 1.91992 0.00021 0.00000 -0.00297 -0.00060 1.91932 A7 2.08622 -0.00020 0.00000 0.00894 0.00964 2.09586 A8 2.11979 0.00008 0.00000 0.00590 0.00660 2.12639 A9 2.07671 0.00013 0.00000 -0.01396 -0.01578 2.06093 A10 2.12117 -0.00004 0.00000 0.00369 0.00432 2.12549 A11 2.07470 -0.00011 0.00000 -0.00618 -0.00771 2.06699 A12 2.08703 0.00014 0.00000 0.00303 0.00367 2.09070 A13 1.94585 -0.00007 0.00000 0.00179 0.00286 1.94871 A14 1.91914 -0.00014 0.00000 -0.01055 -0.01022 1.90892 A15 1.91279 0.00038 0.00000 0.02229 0.01997 1.93276 A16 1.85419 0.00005 0.00000 -0.00238 -0.00272 1.85147 A17 1.92311 -0.00020 0.00000 -0.00936 -0.00827 1.91484 A18 1.90778 -0.00003 0.00000 -0.00293 -0.00277 1.90502 A19 1.90072 -0.00010 0.00000 -0.01540 -0.01350 1.88722 A20 1.89158 0.00004 0.00000 0.00907 0.01201 1.90359 A21 1.98261 0.00038 0.00000 -0.00587 -0.01380 1.96881 A22 1.85201 0.00014 0.00000 0.00340 0.00224 1.85425 A23 1.90240 -0.00023 0.00000 0.00015 0.00234 1.90474 A24 1.92981 -0.00023 0.00000 0.00890 0.01115 1.94096 A25 1.97445 -0.00019 0.00000 0.00723 0.00085 1.97531 A26 1.87326 0.00008 0.00000 0.00558 0.00784 1.88110 A27 1.91935 0.00009 0.00000 -0.01428 -0.01263 1.90672 A28 1.90595 -0.00004 0.00000 -0.00323 -0.00185 1.90410 A29 1.92728 0.00015 0.00000 0.01019 0.01253 1.93980 A30 1.85915 -0.00008 0.00000 -0.00640 -0.00735 1.85180 D1 1.79131 -0.00011 0.00000 0.09518 0.09569 1.88700 D2 -1.31826 -0.00027 0.00000 0.06423 0.06380 -1.25446 D3 -0.23429 -0.00005 0.00000 0.07616 0.07549 -0.15880 D4 2.93933 -0.00022 0.00000 0.04521 0.04360 2.98293 D5 -2.40092 -0.00022 0.00000 0.09490 0.09372 -2.30720 D6 0.77270 -0.00038 0.00000 0.06394 0.06183 0.83453 D7 1.52967 0.00014 0.00000 -0.21797 -0.21827 1.31140 D8 -2.74608 0.00027 0.00000 -0.21723 -0.21645 -2.96253 D9 -0.59394 0.00027 0.00000 -0.20306 -0.20274 -0.79667 D10 -2.66228 0.00004 0.00000 -0.21346 -0.21465 -2.87693 D11 -0.65485 0.00017 0.00000 -0.21272 -0.21283 -0.86768 D12 1.49729 0.00016 0.00000 -0.19855 -0.19911 1.29818 D13 -0.65166 0.00006 0.00000 -0.20546 -0.20593 -0.85759 D14 1.35577 0.00019 0.00000 -0.20472 -0.20411 1.15166 D15 -2.77528 0.00018 0.00000 -0.19055 -0.19039 -2.96567 D16 0.00972 -0.00010 0.00000 -0.01068 -0.01099 -0.00127 D17 3.12587 -0.00023 0.00000 0.01439 0.01338 3.13925 D18 3.11865 0.00006 0.00000 0.02094 0.02154 3.14018 D19 -0.04839 -0.00007 0.00000 0.04601 0.04591 -0.00249 D20 -2.92755 0.00014 0.00000 -0.03195 -0.03123 -2.95877 D21 1.30382 0.00021 0.00000 -0.02343 -0.02316 1.28066 D22 -0.79367 0.00009 0.00000 -0.02722 -0.02580 -0.81947 D23 0.18911 0.00001 0.00000 -0.00737 -0.00734 0.18176 D24 -1.86271 0.00008 0.00000 0.00116 0.00072 -1.86199 D25 2.32299 -0.00003 0.00000 -0.00264 -0.00192 2.32107 D26 0.88717 -0.00016 0.00000 -0.12053 -0.12140 0.76577 D27 -1.21642 -0.00004 0.00000 -0.12472 -0.12498 -1.34140 D28 3.05109 -0.00003 0.00000 -0.11282 -0.11402 2.93708 D29 3.03456 -0.00013 0.00000 -0.10956 -0.10989 2.92467 D30 0.93097 -0.00001 0.00000 -0.11375 -0.11347 0.81750 D31 -1.08470 0.00000 0.00000 -0.10185 -0.10251 -1.18721 D32 -1.21723 -0.00019 0.00000 -0.11952 -0.11945 -1.33669 D33 2.96236 -0.00008 0.00000 -0.12371 -0.12303 2.83933 D34 0.94669 -0.00007 0.00000 -0.11180 -0.11207 0.83462 D35 -0.20735 0.00010 0.00000 0.22586 0.22514 0.01780 D36 1.87755 0.00005 0.00000 0.23531 0.23432 2.11187 D37 -2.36692 0.00000 0.00000 0.23152 0.23153 -2.13539 D38 -2.33002 0.00015 0.00000 0.24946 0.24977 -2.08025 D39 -0.24513 0.00009 0.00000 0.25891 0.25895 0.01382 D40 1.79359 0.00005 0.00000 0.25512 0.25616 2.04974 D41 1.92374 0.00025 0.00000 0.24019 0.23921 2.16295 D42 -2.27456 0.00020 0.00000 0.24964 0.24839 -2.02616 D43 -0.23584 0.00016 0.00000 0.24585 0.24560 0.00976 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.440359 0.001800 NO RMS Displacement 0.103471 0.001200 NO Predicted change in Energy= 1.703715D-04 Optimization stopped. -- Number of steps exceeded, NStep= 99 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0881 1.0897 1.07 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.5089 1.3398 1.5295 -DE/DX = 0.0 ! ! R3 R(2,4) 1.1016 1.0873 1.07 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.0957 1.0859 1.07 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.5475 2.27 1.5559 -DE/DX = 0.0007 ! ! R6 R(3,6) 1.3387 1.4715 1.3217 -DE/DX = 0.0007 ! ! R7 R(6,7) 1.0882 1.0897 1.07 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.5094 1.3398 1.53 -DE/DX = -0.0003 ! ! R9 R(8,9) 1.0957 1.0859 1.07 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.1017 1.0873 1.07 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5492 2.27 1.5336 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0957 1.07 1.07 -DE/DX = -0.0002 ! ! R13 R(11,13) 1.0965 1.07 1.07 -DE/DX = 0.0001 ! ! R14 R(11,14) 1.558 1.6072 1.5785 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0958 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0964 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(3,2,4) 109.2861 122.5218 109.8539 -DE/DX = 0.0 ! ! A2 A(3,2,5) 112.0186 121.1689 108.1476 -DE/DX = 0.0001 ! ! A3 A(3,2,11) 110.644 100.2299 111.0895 -DE/DX = -0.0002 ! ! A4 A(4,2,5) 106.0431 116.3094 109.7017 -DE/DX = -0.0001 ! ! A5 A(4,2,11) 108.7265 55.0335 109.7518 -DE/DX = 0.0 ! ! A6 A(5,2,11) 109.9689 113.1262 108.2574 -DE/DX = 0.0002 ! ! A7 A(1,3,2) 120.0838 117.9021 122.4537 -DE/DX = -0.0002 ! ! A8 A(1,3,6) 121.8334 114.825 122.6179 -DE/DX = 0.0001 ! ! A9 A(2,3,6) 118.0828 127.2729 114.8969 -DE/DX = 0.0001 ! ! A10 A(3,6,7) 121.7817 114.825 121.4314 -DE/DX = 0.0 ! ! A11 A(3,6,8) 118.43 127.2729 117.0594 -DE/DX = -0.0001 ! ! A12 A(7,6,8) 119.7883 117.9021 121.5068 -DE/DX = 0.0001 ! ! A13 A(6,8,9) 111.653 121.1689 108.0562 -DE/DX = -0.0001 ! ! A14 A(6,8,10) 109.3732 122.5218 110.2038 -DE/DX = -0.0001 ! ! A15 A(6,8,14) 110.7393 99.866 110.6429 -DE/DX = 0.0004 ! ! A16 A(9,8,10) 106.0814 116.3094 109.6911 -DE/DX = 0.0001 ! ! A17 A(9,8,14) 109.7123 111.0825 111.563 -DE/DX = -0.0002 ! ! A18 A(10,8,14) 109.1493 57.725 106.6904 -DE/DX = 0.0 ! ! A19 A(2,11,12) 108.1298 65.3453 107.5099 -DE/DX = -0.0001 ! ! A20 A(2,11,13) 109.0679 98.3414 109.3943 -DE/DX = 0.0 ! ! A21 A(2,11,14) 112.8042 110.8046 113.0309 -DE/DX = 0.0004 ! ! A22 A(12,11,13) 106.2406 119.8865 109.9873 -DE/DX = 0.0001 ! ! A23 A(12,11,14) 109.1335 122.8093 108.9958 -DE/DX = -0.0002 ! ! A24 A(13,11,14) 111.2089 117.1136 107.9101 -DE/DX = -0.0002 ! ! A25 A(8,14,11) 113.1767 107.3082 85.8986 -DE/DX = -0.0002 ! ! A26 A(8,14,15) 107.779 67.5697 137.5874 -DE/DX = 0.0001 ! ! A27 A(8,14,16) 109.2469 90.1613 84.0934 -DE/DX = 0.0001 ! ! A28 A(11,14,15) 109.0969 117.1136 83.6175 -DE/DX = 0.0 ! ! A29 A(11,14,16) 111.1426 122.8093 136.9394 -DE/DX = 0.0001 ! ! A30 A(15,14,16) 106.1 119.8865 76.2749 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 108.1169 180.0 35.4945 -DE/DX = -0.0001 ! ! D2 D(4,2,3,6) -71.8751 -0.0001 -146.5026 -DE/DX = -0.0003 ! ! D3 D(5,2,3,1) -9.0986 0.0001 -84.2111 -DE/DX = -0.0001 ! ! D4 D(5,2,3,6) 170.9094 -180.0 93.7918 -DE/DX = -0.0002 ! ! D5 D(11,2,3,1) -132.1927 -125.1412 157.1191 -DE/DX = -0.0002 ! ! D6 D(11,2,3,6) 47.8153 54.8587 -24.878 -DE/DX = -0.0004 ! ! D7 D(3,2,11,12) 75.1379 77.3481 174.95 -DE/DX = 0.0001 ! ! D8 D(3,2,11,13) -169.7404 -163.5196 -65.6406 -DE/DX = 0.0003 ! ! D9 D(3,2,11,14) -45.6461 -40.2576 54.6191 -DE/DX = 0.0003 ! ! D10 D(4,2,11,12) -164.836 -159.9387 -63.3658 -DE/DX = 0.0 ! ! D11 D(4,2,11,13) -49.7143 -40.8063 56.0436 -DE/DX = 0.0002 ! ! D12 D(4,2,11,14) 74.38 82.4557 176.3033 -DE/DX = 0.0002 ! ! D13 D(5,2,11,12) -49.1365 -53.1145 56.3463 -DE/DX = 0.0001 ! ! D14 D(5,2,11,13) 65.9852 66.0178 175.7557 -DE/DX = 0.0002 ! ! D15 D(5,2,11,14) -169.9205 -170.7201 -63.9847 -DE/DX = 0.0002 ! ! D16 D(1,3,6,7) -0.0726 0.0002 27.9798 -DE/DX = -0.0001 ! ! D17 D(1,3,6,8) 179.8657 -179.9998 -152.5793 -DE/DX = -0.0002 ! ! D18 D(2,3,6,7) 179.9193 -179.9998 -150.0194 -DE/DX = 0.0001 ! ! D19 D(2,3,6,8) -0.1424 0.0003 29.4215 -DE/DX = -0.0001 ! ! D20 D(3,6,8,9) -169.5252 -180.0 172.4226 -DE/DX = 0.0001 ! ! D21 D(3,6,8,10) 73.3765 -0.0001 52.5806 -DE/DX = 0.0002 ! ! D22 D(3,6,8,14) -46.9521 -57.8656 -65.1726 -DE/DX = 0.0001 ! ! D23 D(7,6,8,9) 10.4143 0.0001 -8.1369 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -106.684 180.0 -127.9789 -DE/DX = 0.0001 ! ! D25 D(7,6,8,14) 132.9874 122.1345 114.2679 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 43.8754 48.68 77.3975 -DE/DX = -0.0002 ! ! D27 D(6,8,14,15) -76.8563 -64.1383 153.2904 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 168.2822 173.3204 -144.5433 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 167.571 177.735 -162.27 -DE/DX = -0.0001 ! ! D30 D(9,8,14,15) 46.8392 64.9167 -86.3772 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -68.0223 -57.6246 -24.2109 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -76.5865 -73.7025 -42.4863 -DE/DX = -0.0002 ! ! D33 D(10,8,14,15) 162.6817 173.4791 33.4066 -DE/DX = -0.0001 ! ! D34 D(10,8,14,16) 47.8202 50.9379 95.5729 -DE/DX = -0.0001 ! ! D35 D(2,11,14,8) 1.0196 -4.8232 -74.9941 -DE/DX = 0.0001 ! ! D36 D(2,11,14,15) 121.0012 68.3523 146.1689 -DE/DX = 0.0 ! ! D37 D(2,11,14,16) -122.3489 -106.618 -151.8243 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -119.1898 -78.2052 165.527 -DE/DX = 0.0001 ! ! D39 D(12,11,14,15) 0.7918 -5.0296 26.6901 -DE/DX = 0.0001 ! ! D40 D(12,11,14,16) 117.4417 180.0 88.6968 -DE/DX = 0.0001 ! ! D41 D(13,11,14,8) 123.9278 106.8244 46.1099 -DE/DX = 0.0003 ! ! D42 D(13,11,14,15) -116.0907 180.0 -92.7271 -DE/DX = 0.0002 ! ! D43 D(13,11,14,16) 0.5592 5.0296 -30.7203 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.244141 1.225094 1.503428 2 6 0 -0.348807 1.395501 -0.664482 3 6 0 0.011157 0.659992 0.603203 4 1 0 0.526837 1.385838 -1.332565 5 1 0 -0.562989 2.452084 -0.469377 6 6 0 0.072102 -0.674996 0.582417 7 1 0 0.348057 -1.245938 1.466697 8 6 0 -0.283356 -1.401367 -0.692899 9 1 0 -0.403437 -2.477200 -0.522047 10 1 0 0.532127 -1.294999 -1.426093 11 6 0 -1.541846 0.740990 -1.411994 12 1 0 -2.477433 1.156358 -1.020037 13 1 0 -1.494709 1.038893 -2.466122 14 6 0 -1.582550 -0.806680 -1.283450 15 1 0 -2.404575 -1.091575 -0.616688 16 1 0 -1.796411 -1.265986 -2.256033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.253988 0.000000 3 C 1.088130 1.509163 0.000000 4 H 2.854578 1.101444 2.130722 0.000000 5 H 2.459456 1.095586 2.166025 1.752055 0.000000 6 C 2.118537 2.453341 1.336540 2.849732 3.359797 7 H 2.473488 3.464786 2.119361 3.846306 4.272441 8 C 3.464159 2.797778 2.452716 2.972220 3.870044 9 H 4.269530 3.875705 3.358578 4.055294 4.932147 10 H 3.875035 2.931703 2.865561 2.682472 4.019355 11 C 3.453084 1.552579 2.545466 2.168313 2.185070 12 H 3.712084 2.171327 3.012369 3.029187 2.376389 13 H 4.337695 2.164756 3.439761 2.343495 2.617671 14 C 3.902767 2.599008 2.872366 3.042870 3.510237 15 H 4.108228 3.227075 3.223644 3.904258 3.996330 16 H 4.950038 3.422295 3.892547 3.644508 4.305521 6 7 8 9 10 6 C 0.000000 7 H 1.088153 0.000000 8 C 1.510098 2.255370 0.000000 9 H 2.166545 2.456797 1.095914 0.000000 10 H 2.151776 2.899055 1.101771 1.757891 0.000000 11 C 2.930447 3.975736 2.586617 3.527708 2.906340 12 H 3.524464 4.465229 3.385698 4.213336 3.902753 13 H 3.832219 4.907474 3.250625 4.163317 3.261407 14 C 2.497333 3.388731 1.546062 2.181898 2.175008 15 H 2.783042 3.455619 2.145076 2.435871 3.052988 16 H 3.449263 4.296262 2.179691 2.532612 2.472192 11 12 13 14 15 11 C 0.000000 12 H 1.096123 0.000000 13 H 1.096428 1.752343 0.000000 14 C 1.553532 2.173413 2.193757 0.000000 15 H 2.176030 2.284995 2.964314 1.096112 0.000000 16 H 2.192067 2.803432 2.334015 1.096639 1.757196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.171948 -2.463423 -0.594578 2 6 0 -1.119805 -0.857522 0.318067 3 6 0 0.166387 -1.446364 -0.207812 4 1 0 -1.087835 -0.879823 1.418821 5 1 0 -1.986149 -1.464491 0.032859 6 6 0 1.283740 -0.715053 -0.152630 7 1 0 2.237715 -1.106263 -0.500427 8 6 0 1.205396 0.697361 0.375903 9 1 0 2.126544 1.254486 0.170662 10 1 0 1.091650 0.683094 1.471694 11 6 0 -1.328701 0.612497 -0.135704 12 1 0 -1.837344 0.615552 -1.106661 13 1 0 -2.014730 1.097588 0.568714 14 6 0 -0.007084 1.420378 -0.254532 15 1 0 0.223268 1.580987 -1.314062 16 1 0 -0.124667 2.414514 0.193223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6393633 4.5494063 2.6018708 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17963 -10.17937 -10.17772 -10.17703 -10.17304 Alpha occ. eigenvalues -- -10.17205 -0.82231 -0.73006 -0.72984 -0.61404 Alpha occ. eigenvalues -- -0.58649 -0.49658 -0.48691 -0.46437 -0.39770 Alpha occ. eigenvalues -- -0.39318 -0.39063 -0.37169 -0.36996 -0.31843 Alpha occ. eigenvalues -- -0.31210 -0.29720 -0.23364 Alpha virt. eigenvalues -- 0.02892 0.08872 0.11447 0.13159 0.14783 Alpha virt. eigenvalues -- 0.15123 0.16960 0.18635 0.19056 0.20840 Alpha virt. eigenvalues -- 0.21447 0.22948 0.24739 0.25499 0.30975 Alpha virt. eigenvalues -- 0.36628 0.41569 0.50343 0.51694 0.54771 Alpha virt. eigenvalues -- 0.56737 0.58693 0.61693 0.61967 0.63662 Alpha virt. eigenvalues -- 0.64608 0.65881 0.69404 0.71057 0.72248 Alpha virt. eigenvalues -- 0.77846 0.82067 0.84158 0.85462 0.86008 Alpha virt. eigenvalues -- 0.86422 0.88124 0.89066 0.91838 0.93744 Alpha virt. eigenvalues -- 0.93916 0.94645 0.97694 0.99900 1.11685 Alpha virt. eigenvalues -- 1.13999 1.17540 1.34342 1.35737 1.40540 Alpha virt. eigenvalues -- 1.49763 1.53152 1.60698 1.66326 1.72494 Alpha virt. eigenvalues -- 1.73722 1.83362 1.86529 1.88945 1.90505 Alpha virt. eigenvalues -- 1.92046 1.97493 1.99458 2.06160 2.12213 Alpha virt. eigenvalues -- 2.16020 2.19350 2.22464 2.30304 2.31408 Alpha virt. eigenvalues -- 2.36814 2.38714 2.43792 2.47293 2.50642 Alpha virt. eigenvalues -- 2.57202 2.63515 2.66299 2.73440 2.87757 Alpha virt. eigenvalues -- 2.98352 4.11558 4.20267 4.24192 4.40132 Alpha virt. eigenvalues -- 4.46096 4.64079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.607894 -0.052483 0.366496 0.003618 -0.005386 -0.042995 2 C -0.052483 5.027205 0.389722 0.371819 0.368160 -0.043808 3 C 0.366496 0.389722 4.866430 -0.037954 -0.028948 0.696909 4 H 0.003618 0.371819 -0.037954 0.603718 -0.040168 -0.011105 5 H -0.005386 0.368160 -0.028948 -0.040168 0.599446 0.004935 6 C -0.042995 -0.043808 0.696909 -0.011105 0.004935 4.875735 7 H -0.008288 0.006187 -0.042246 -0.000141 -0.000151 0.367055 8 C 0.006390 -0.022014 -0.048386 0.003189 0.000323 0.385196 9 H -0.000144 0.000288 0.005043 -0.000100 -0.000001 -0.030170 10 H -0.000187 0.003010 -0.010811 0.003702 -0.000101 -0.034318 11 C 0.003886 0.367099 -0.037022 -0.039317 -0.030809 -0.022389 12 H 0.000081 -0.035833 -0.001747 0.005514 -0.007979 0.001183 13 H -0.000152 -0.032729 0.003996 -0.007455 0.001212 0.000706 14 C -0.000149 -0.043462 -0.018352 -0.003313 0.004417 -0.040365 15 H -0.000055 0.001150 0.002233 -0.000024 -0.000160 -0.002651 16 H 0.000011 0.003224 0.000741 0.000396 -0.000133 0.004898 7 8 9 10 11 12 1 H -0.008288 0.006390 -0.000144 -0.000187 0.003886 0.000081 2 C 0.006187 -0.022014 0.000288 0.003010 0.367099 -0.035833 3 C -0.042246 -0.048386 0.005043 -0.010811 -0.037022 -0.001747 4 H -0.000141 0.003189 -0.000100 0.003702 -0.039317 0.005514 5 H -0.000151 0.000323 -0.000001 -0.000101 -0.030809 -0.007979 6 C 0.367055 0.385196 -0.030170 -0.034318 -0.022389 0.001183 7 H 0.606904 -0.052678 -0.005694 0.003773 -0.000027 0.000010 8 C -0.052678 5.027670 0.368902 0.366124 -0.040860 0.003186 9 H -0.005694 0.368902 0.599497 -0.039706 0.004657 -0.000167 10 H 0.003773 0.366124 -0.039706 0.606893 -0.005646 0.000014 11 C -0.000027 -0.040860 0.004657 -0.005646 5.014354 0.377027 12 H 0.000010 0.003186 -0.000167 0.000014 0.377027 0.599457 13 H 0.000013 0.000752 -0.000144 0.001512 0.365967 -0.039102 14 C 0.003503 0.378390 -0.029947 -0.039657 0.371862 -0.034330 15 H 0.000420 -0.040910 -0.005636 0.006061 -0.036040 -0.010301 16 H -0.000153 -0.032303 -0.001197 -0.004177 -0.034348 0.003998 13 14 15 16 1 H -0.000152 -0.000149 -0.000055 0.000011 2 C -0.032729 -0.043462 0.001150 0.003224 3 C 0.003996 -0.018352 0.002233 0.000741 4 H -0.007455 -0.003313 -0.000024 0.000396 5 H 0.001212 0.004417 -0.000160 -0.000133 6 C 0.000706 -0.040365 -0.002651 0.004898 7 H 0.000013 0.003503 0.000420 -0.000153 8 C 0.000752 0.378390 -0.040910 -0.032303 9 H -0.000144 -0.029947 -0.005636 -0.001197 10 H 0.001512 -0.039657 0.006061 -0.004177 11 C 0.365967 0.371862 -0.036040 -0.034348 12 H -0.039102 -0.034330 -0.010301 0.003998 13 H 0.613145 -0.034381 0.005233 -0.009293 14 C -0.034381 5.003394 0.376989 0.364231 15 H 0.005233 0.376989 0.603123 -0.038233 16 H -0.009293 0.364231 -0.038233 0.612170 Mulliken charges: 1 1 H 0.121465 2 C -0.307534 3 C -0.106105 4 H 0.147621 5 H 0.135343 6 C -0.108818 7 H 0.121513 8 C -0.302972 9 H 0.134517 10 H 0.143514 11 C -0.258394 12 H 0.138989 13 H 0.130719 14 C -0.258829 15 H 0.138803 16 H 0.130168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.024569 3 C 0.015360 6 C 0.012695 8 C -0.024940 11 C 0.011314 14 C 0.010141 Electronic spatial extent (au): = 549.2743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1420 Y= 0.1790 Z= 0.0765 Tot= 0.2410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1358 YY= -37.7162 ZZ= -38.4867 XY= 0.5900 XZ= -0.3899 YZ= 0.6996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6438 YY= 0.0634 ZZ= -0.7071 XY= 0.5900 XZ= -0.3899 YZ= 0.6996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4558 YYY= -1.9278 ZZZ= 1.2236 XYY= -0.5415 XXY= -0.5138 XXZ= -1.3751 XZZ= -1.2148 YZZ= 1.2943 YYZ= -1.5161 XYZ= 0.3385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.6233 YYYY= -324.3802 ZZZZ= -86.8805 XXXY= 0.8146 XXXZ= -2.7205 YYYX= 1.3967 YYYZ= 6.9208 ZZZX= 0.6742 ZZZY= -1.5391 XXYY= -109.3799 XXZZ= -70.7798 YYZZ= -70.9435 XXYZ= 2.2644 YYXZ= -2.0213 ZZXY= 0.2546 N-N= 2.362334002160D+02 E-N=-1.014738817436D+03 KE= 2.322612895978D+02 EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Error termination request processed by link 9999. Error termination via Lnk1e in /Applications/gaussian09/g09/l9999.exe at Thu Oct 24 17:15:43 2013. Job cpu time: 0 days 1 hours 25 minutes 50.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1